2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate

C59H78Cl2N12O6 — CID 157076765

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(CNC(=O)c1cnc(N3CC4CC4C3)nc1NCc1ccc(CO)c(Cl)c1)C2.O=C(NCC1CC2(CCNCC2)C1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C32H43ClN6O4.C27H35ClN6O2/c1-31(2,3)43-30(42)38-8-6-32(7-9-38)12-21(13-32)15-35-28(41)25-16-36-29(39-17-23-11-24(23)18-39)37-27(25)34-14-20-4-5-22(19-40)26(33)10-20;28-23-7-17(1-2-19(23)16-35)11-30-24-22(13-32-26(33-24)34-14-20-8-21(20)15-34)25(36)31-12-18-9-27(10-18)3-5-29-6-4-27/h4-5,10,16,21,23-24,40H,6-9,11-15,17-19H2,1-3H3,(H,35,41)(H,34,36,37);1-2,7,13,18,20-21,29,35H,3-6,8-12,14-16H2,(H,31,36)(H,30,32,33)
InChIKeyADBFNYRXXDKAKU-UHFFFAOYSA-N
MW1122.26 g/mol
LogP8.05
Rot. Bonds16

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate

2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 157076765) has the molecular formula C59H78Cl2N12O6 and a molecular weight of 1122.26 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID157076765
Molecular FormulaC59H78Cl2N12O6
Molecular Weight1122.26 g/mol
Exact Mass1120.55
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(CNC(=O)c1cnc(N3CC4CC4C3)nc1NCc1ccc(CO)c(Cl)c1)C2.O=C(NCC1CC2(CCNCC2)C1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C32H43ClN6O4.C27H35ClN6O2/c1-31(2,3)43-30(42)38-8-6-32(7-9-38)12-21(13-32)15-35-28(41)25-16-36-29(39-17-23-11-24(23)18-39)37-27(25)34-14-20-4-5-22(19-40)26(33)10-20;28-23-7-17(1-2-19(23)16-35)11-30-24-22(13-32-26(33-24)34-14-20-8-21(20)15-34)25(36)31-12-18-9-27(10-18)3-5-29-6-4-27/h4-5,10,16,21,23-24,40H,6-9,11-15,17-19H2,1-3H3,(H,35,41)(H,34,36,37);1-2,7,13,18,20-21,29,35H,3-6,8-12,14-16H2,(H,31,36)(H,30,32,33)
InChIKeyADBFNYRXXDKAKU-UHFFFAOYSA-N
XLogP8.05
TPSA222.33 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001122.26
LogP ≤ 58.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
CID 118313549
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
CID 118313553
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
CID 118313556
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide
CID 118313571
N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-5-carboxamide
CID 118313575
Tert-butyl 4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 118313605
Tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 118313607
Tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 118313608
Tert-butyl 3-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 118313609
Tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 118313615
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
CID 118313616
Tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate
CID 118313626

Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 157076765) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(CNC(=O)c1cnc(N3CC4CC4C3)nc1NCc1ccc(CO)c(Cl)c1)C2.O=C(NCC1CC2(CCNCC2)C1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is ADBFNYRXXDKAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN6O4.C27H35ClN6O2/c1-31(2,3)43-30(42)38-8-6-32(7-9-38)12-21(13-32)15-35-28(41)25-16-36-29(39-17-23-11-24(23)18-39)37-27(25)34-14-20-4-5-22(19-40)26(33)10-20;28-23-7-17(1-2-19(23)16-35)11-30-24-22(13-32-26(33-24)34-14-20-8-21(20)15-34)25(36)31-12-18-9-27(10-18)3-5-29-6-4-27/h4-5,10,16,21,23-24,40H,6-9,11-15,17-19H2,1-3H3,(H,35,41)(H,34,36,37);1-2,7,13,18,20-21,29,35H,3-6,8-12,14-16H2,(H,31,36)(H,30,32,33).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 1122.26 g/mol, XLogP of 8.05, 16 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 157076765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).