1-[[3-(2-cyclopropylpyrimidin-5-yl)-5-(phenylmethoxymethyl)pyridine-2-carbonyl]amino]-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea

C37H32N8O4 — CID 155139910

IUPAC1-[[3-(2-cyclopropylpyrimidin-5-yl)-5-(phenylmethoxymethyl)pyridine-2-carbonyl]amino]-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea
SMILESO=C(NNC(=O)c1ncc(COCc2ccccc2)cc1-c1cnc(C2CC2)nc1)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C37H32N8O4/c46-35(44-45-37(48)43-34-36(47)41-30-14-8-7-13-28(30)31(42-34)25-11-5-2-6-12-25)32-29(27-19-39-33(40-20-27)26-15-16-26)17-24(18-38-32)22-49-21-23-9-3-1-4-10-23/h1-14,17-20,26,34H,15-16,21-22H2,(H,41,47)(H,44,46)(H2,43,45,48)/t34-/m1/s1
InChIKeyGREFJTUSDZACTO-UUWRZZSWSA-N
MW652.72 g/mol
LogP4.89
Rot. Bonds9

About 1-[[3-(2-cyclopropylpyrimidin-5-yl)-5-(phenylmethoxymethyl)pyridine-2-carbonyl]amino]-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea

1-[[3-(2-cyclopropylpyrimidin-5-yl)-5-(phenylmethoxymethyl)pyridine-2-carbonyl]amino]-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea (PubChem CID 155139910) has the molecular formula C37H32N8O4 and a molecular weight of 652.72 g/mol. Its IUPAC name is 1-[[3-(2-cyclopropylpyrimidin-5-yl)-5-(phenylmethoxymethyl)pyridine-2-carbonyl]amino]-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-[[3-(2-cyclopropylpyrimidin-5-yl)-5-(phenylmethoxymethyl)pyridine-2-carbonyl]amino]-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea
PubChem CID155139910
Molecular FormulaC37H32N8O4
Molecular Weight652.72 g/mol
Exact Mass652.25
IUPAC Name1-[[3-(2-cyclopropylpyrimidin-5-yl)-5-(phenylmethoxymethyl)pyridine-2-carbonyl]amino]-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea
SMILESO=C(NNC(=O)c1ncc(COCc2ccccc2)cc1-c1cnc(C2CC2)nc1)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C37H32N8O4/c46-35(44-45-37(48)43-34-36(47)41-30-14-8-7-13-28(30)31(42-34)25-11-5-2-6-12-25)32-29(27-19-39-33(40-20-27)26-15-16-26)17-24(18-38-32)22-49-21-23-9-3-1-4-10-23/h1-14,17-20,26,34H,15-16,21-22H2,(H,41,47)(H,44,46)(H2,43,45,48)/t34-/m1/s1
InChIKeyGREFJTUSDZACTO-UUWRZZSWSA-N
XLogP4.89
TPSA159.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.72
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-cyclopropylpyrimidin-5-yl)-5-(phenylmethoxymethyl)pyridine-2-carbonyl]amino]-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-[[3-(2-cyclopropylpyrimidin-5-yl)-5-(phenylmethoxymethyl)pyridine-2-carbonyl]amino]-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea (CID 155139910) is 1-[[3-(2-cyclopropylpyrimidin-5-yl)-5-(phenylmethoxymethyl)pyridine-2-carbonyl]amino]-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-[[3-(2-cyclopropylpyrimidin-5-yl)-5-(phenylmethoxymethyl)pyridine-2-carbonyl]amino]-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-[[3-(2-cyclopropylpyrimidin-5-yl)-5-(phenylmethoxymethyl)pyridine-2-carbonyl]amino]-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea is O=C(NNC(=O)c1ncc(COCc2ccccc2)cc1-c1cnc(C2CC2)nc1)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of 1-[[3-(2-cyclopropylpyrimidin-5-yl)-5-(phenylmethoxymethyl)pyridine-2-carbonyl]amino]-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea?
The InChIKey is GREFJTUSDZACTO-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H32N8O4/c46-35(44-45-37(48)43-34-36(47)41-30-14-8-7-13-28(30)31(42-34)25-11-5-2-6-12-25)32-29(27-19-39-33(40-20-27)26-15-16-26)17-24(18-38-32)22-49-21-23-9-3-1-4-10-23/h1-14,17-20,26,34H,15-16,21-22H2,(H,41,47)(H,44,46)(H2,43,45,48)/t34-/m1/s1.
What are the key properties of 1-[[3-(2-cyclopropylpyrimidin-5-yl)-5-(phenylmethoxymethyl)pyridine-2-carbonyl]amino]-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea?
1-[[3-(2-cyclopropylpyrimidin-5-yl)-5-(phenylmethoxymethyl)pyridine-2-carbonyl]amino]-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea has a molecular weight of 652.72 g/mol, XLogP of 4.89, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-cyclopropylpyrimidin-5-yl)-5-(phenylmethoxymethyl)pyridine-2-carbonyl]amino]-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 155139910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).