(4R)-N-(6-methoxypyrimidin-4-yl)-4-methyl-7-(2-methyl-4-pyridinyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

C21H23N7O2 — CID 118124845

IUPAC(4R)-N-(6-methoxypyrimidin-4-yl)-4-methyl-7-(2-methyl-4-pyridinyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4ccnc(C)c4)ccc3NCC[C@H]2C)ncn1
InChIInChI=1S/C21H23N7O2/c1-13-10-15(7-9-22-13)16-4-5-17-20(26-16)28(14(2)6-8-23-17)21(29)27-18-11-19(30-3)25-12-24-18/h4-5,7,9-12,14,23H,6,8H2,1-3H3,(H,24,25,27,29)/t14-/m1/s1
InChIKeyWYHZVPYFUMBBQY-CQSZACIVSA-N
MW405.46 g/mol
LogP3.49
Rot. Bonds3

About (4R)-N-(6-methoxypyrimidin-4-yl)-4-methyl-7-(2-methyl-4-pyridinyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

(4R)-N-(6-methoxypyrimidin-4-yl)-4-methyl-7-(2-methyl-4-pyridinyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118124845) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is (4R)-N-(6-methoxypyrimidin-4-yl)-4-methyl-7-(2-methyl-4-pyridinyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(6-methoxypyrimidin-4-yl)-4-methyl-7-(2-methyl-4-pyridinyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID118124845
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name(4R)-N-(6-methoxypyrimidin-4-yl)-4-methyl-7-(2-methyl-4-pyridinyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4ccnc(C)c4)ccc3NCC[C@H]2C)ncn1
InChIInChI=1S/C21H23N7O2/c1-13-10-15(7-9-22-13)16-4-5-17-20(26-16)28(14(2)6-8-23-17)21(29)27-18-11-19(30-3)25-12-24-18/h4-5,7,9-12,14,23H,6,8H2,1-3H3,(H,24,25,27,29)/t14-/m1/s1
InChIKeyWYHZVPYFUMBBQY-CQSZACIVSA-N
XLogP3.49
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-(6-methoxypyrimidin-4-yl)-4-methyl-7-(2-methyl-4-pyridinyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of (4R)-N-(6-methoxypyrimidin-4-yl)-4-methyl-7-(2-methyl-4-pyridinyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118124845) is (4R)-N-(6-methoxypyrimidin-4-yl)-4-methyl-7-(2-methyl-4-pyridinyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for (4R)-N-(6-methoxypyrimidin-4-yl)-4-methyl-7-(2-methyl-4-pyridinyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for (4R)-N-(6-methoxypyrimidin-4-yl)-4-methyl-7-(2-methyl-4-pyridinyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is COc1cc(NC(=O)N2c3nc(-c4ccnc(C)c4)ccc3NCC[C@H]2C)ncn1.
What is the InChIKey of (4R)-N-(6-methoxypyrimidin-4-yl)-4-methyl-7-(2-methyl-4-pyridinyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is WYHZVPYFUMBBQY-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-13-10-15(7-9-22-13)16-4-5-17-20(26-16)28(14(2)6-8-23-17)21(29)27-18-11-19(30-3)25-12-24-18/h4-5,7,9-12,14,23H,6,8H2,1-3H3,(H,24,25,27,29)/t14-/m1/s1.
What are the key properties of (4R)-N-(6-methoxypyrimidin-4-yl)-4-methyl-7-(2-methyl-4-pyridinyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
(4R)-N-(6-methoxypyrimidin-4-yl)-4-methyl-7-(2-methyl-4-pyridinyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(6-methoxypyrimidin-4-yl)-4-methyl-7-(2-methyl-4-pyridinyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118124845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).