2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;oxolane;phenylmethanamine

C54H62Cl2N10O6 — CID 157099719

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;oxolane;phenylmethanamine
SMILESC1CCOC1.NCc1ccccc1.O=C(NCc1ccccc1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(O)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H26ClN5O2.C18H19ClN4O3.C7H9N.C4H8O/c26-22-8-17(6-7-18(22)15-32)11-27-23-21(24(33)28-10-16-4-2-1-3-5-16)12-29-25(30-23)31-13-19-9-20(19)14-31;19-15-3-10(1-2-11(15)9-24)5-20-16-14(17(25)26)6-21-18(22-16)23-7-12-4-13(12)8-23;8-6-7-4-2-1-3-5-7;1-2-4-5-3-1/h1-8,12,19-20,32H,9-11,13-15H2,(H,28,33)(H,27,29,30);1-3,6,12-13,24H,4-5,7-9H2,(H,25,26)(H,20,21,22);1-5H,6,8H2;1-4H2
InChIKeyAFPWZGBDNOLGQQ-UHFFFAOYSA-N
MW1018.06 g/mol
LogP7.95
Rot. Bonds15

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;oxolane;phenylmethanamine

2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;oxolane;phenylmethanamine (PubChem CID 157099719) has the molecular formula C54H62Cl2N10O6 and a molecular weight of 1018.06 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;oxolane;phenylmethanamine.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;oxolane;phenylmethanamine
PubChem CID157099719
Molecular FormulaC54H62Cl2N10O6
Molecular Weight1018.06 g/mol
Exact Mass1016.42
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;oxolane;phenylmethanamine
SMILESC1CCOC1.NCc1ccccc1.O=C(NCc1ccccc1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(O)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H26ClN5O2.C18H19ClN4O3.C7H9N.C4H8O/c26-22-8-17(6-7-18(22)15-32)11-27-23-21(24(33)28-10-16-4-2-1-3-5-16)12-29-25(30-23)31-13-19-9-20(19)14-31;19-15-3-10(1-2-11(15)9-24)5-20-16-14(17(25)26)6-21-18(22-16)23-7-12-4-13(12)8-23;8-6-7-4-2-1-3-5-7;1-2-4-5-3-1/h1-8,12,19-20,32H,9-11,13-15H2,(H,28,33)(H,27,29,30);1-3,6,12-13,24H,4-5,7-9H2,(H,25,26)(H,20,21,22);1-5H,6,8H2;1-4H2
InChIKeyAFPWZGBDNOLGQQ-UHFFFAOYSA-N
XLogP7.95
TPSA224.21 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001018.06
LogP ≤ 57.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;oxolane;phenylmethanamine 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-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
CID 118313566
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
2-(4-azaspiro[2.4]heptan-4-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
CID 118313574
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
N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
CID 118313576

Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;oxolane;phenylmethanamine?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;oxolane;phenylmethanamine (CID 157099719) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;oxolane;phenylmethanamine.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;oxolane;phenylmethanamine?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;oxolane;phenylmethanamine is C1CCOC1.NCc1ccccc1.O=C(NCc1ccccc1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(O)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;oxolane;phenylmethanamine?
The InChIKey is AFPWZGBDNOLGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2.C18H19ClN4O3.C7H9N.C4H8O/c26-22-8-17(6-7-18(22)15-32)11-27-23-21(24(33)28-10-16-4-2-1-3-5-16)12-29-25(30-23)31-13-19-9-20(19)14-31;19-15-3-10(1-2-11(15)9-24)5-20-16-14(17(25)26)6-21-18(22-16)23-7-12-4-13(12)8-23;8-6-7-4-2-1-3-5-7;1-2-4-5-3-1/h1-8,12,19-20,32H,9-11,13-15H2,(H,28,33)(H,27,29,30);1-3,6,12-13,24H,4-5,7-9H2,(H,25,26)(H,20,21,22);1-5H,6,8H2;1-4H2.
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;oxolane;phenylmethanamine?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;oxolane;phenylmethanamine has a molecular weight of 1018.06 g/mol, XLogP of 7.95, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;oxolane;phenylmethanamine is sourced from PubChem (CID 157099719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).