tert-butyl N-[3-[(6-benzyl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]carbamate

C30H32N6O2 — CID 135151010

About tert-butyl N-[3-[(6-benzyl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]carbamate

tert-butyl N-[3-[(6-benzyl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]carbamate (PubChem CID 135151010) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is tert-butyl N-[3-[(6-benzyl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(6-benzyl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]carbamate
• PubChem CID: 135151010
• Molecular Formula: C30H32N6O2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.26
• IUPAC Name: tert-butyl N-[3-[(6-benzyl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cccc(Nc2nc(-c3ccncc3)nc3c2CN(Cc2ccccc2)CC3)c1
• InChI: InChI=1S/C30H32N6O2/c1-30(2,3)38-29(37)33-24-11-7-10-23(18-24)32-28-25-20-36(19-21-8-5-4-6-9-21)17-14-26(25)34-27(35-28)22-12-15-31-16-13-22/h4-13,15-16,18H,14,17,19-20H2,1-3H3,(H,33,37)(H,32,34,35)
• InChIKey: KFKUJEXNCPVSDG-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(6-benzyl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[(6-benzyl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]carbamate (CID 135151010) is tert-butyl N-[3-[(6-benzyl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(6-benzyl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(6-benzyl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Nc2nc(-c3ccncc3)nc3c2CN(Cc2ccccc2)CC3)c1.

What is the InChIKey of tert-butyl N-[3-[(6-benzyl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]carbamate?

The InChIKey is KFKUJEXNCPVSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-30(2,3)38-29(37)33-24-11-7-10-23(18-24)32-28-25-20-36(19-21-8-5-4-6-9-21)17-14-26(25)34-27(35-28)22-12-15-31-16-13-22/h4-13,15-16,18H,14,17,19-20H2,1-3H3,(H,33,37)(H,32,34,35).

What are the key properties of tert-butyl N-[3-[(6-benzyl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]carbamate?

tert-butyl N-[3-[(6-benzyl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]carbamate has a molecular weight of 508.63 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(6-benzyl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]carbamate is sourced from PubChem (CID 135151010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).