2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid

C44H54Cl2N10O6 — CID 157159406

IUPAC2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
SMILESO=C(NCCN1CCOCC1)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(O)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H33ClN6O3.C19H21ClN4O3/c26-21-13-18(1-2-19(21)16-33)14-28-22-20(23(34)27-6-8-31-9-11-35-12-10-31)15-29-24(30-22)32-7-5-25(17-32)3-4-25;20-15-7-12(1-2-13(15)10-25)8-21-16-14(17(26)27)9-22-18(23-16)24-6-5-19(11-24)3-4-19/h1-2,13,15,33H,3-12,14,16-17H2,(H,27,34)(H,28,29,30);1-2,7,9,25H,3-6,8,10-11H2,(H,26,27)(H,21,22,23)
InChIKeyAMEQYWHLBRTVBP-UHFFFAOYSA-N
MW889.89 g/mol
LogP5.21
Rot. Bonds15

About 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid

2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid (PubChem CID 157159406) has the molecular formula C44H54Cl2N10O6 and a molecular weight of 889.89 g/mol. Its IUPAC name is 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
PubChem CID157159406
Molecular FormulaC44H54Cl2N10O6
Molecular Weight889.89 g/mol
Exact Mass888.36
IUPAC Name2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
SMILESO=C(NCCN1CCOCC1)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(O)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H33ClN6O3.C19H21ClN4O3/c26-21-13-18(1-2-19(21)16-33)14-28-22-20(23(34)27-6-8-31-9-11-35-12-10-31)15-29-24(30-22)32-7-5-25(17-32)3-4-25;20-15-7-12(1-2-13(15)10-25)8-21-16-14(17(26)27)9-22-18(23-16)24-6-5-19(11-24)3-4-19/h1-2,13,15,33H,3-12,14,16-17H2,(H,27,34)(H,28,29,30);1-2,7,9,25H,3-6,8,10-11H2,(H,26,27)(H,21,22,23)
InChIKeyAMEQYWHLBRTVBP-UHFFFAOYSA-N
XLogP5.21
TPSA201.43 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500889.89
LogP ≤ 55.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 118313551
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313547
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-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 118313552
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]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 118313558
2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313560
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313562
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313563
2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
CID 118313566
N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide
CID 118313568

Frequently Asked Questions

What is the IUPAC name of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid (CID 157159406) is 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid is O=C(NCCN1CCOCC1)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(O)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid?
The InChIKey is AMEQYWHLBRTVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O3.C19H21ClN4O3/c26-21-13-18(1-2-19(21)16-33)14-28-22-20(23(34)27-6-8-31-9-11-35-12-10-31)15-29-24(30-22)32-7-5-25(17-32)3-4-25;20-15-7-12(1-2-13(15)10-25)8-21-16-14(17(26)27)9-22-18(23-16)24-6-5-19(11-24)3-4-19/h1-2,13,15,33H,3-12,14,16-17H2,(H,27,34)(H,28,29,30);1-2,7,9,25H,3-6,8,10-11H2,(H,26,27)(H,21,22,23).
What are the key properties of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid?
2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid has a molecular weight of 889.89 g/mol, XLogP of 5.21, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 157159406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).