tert-butyl N-[2-[[8-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

C25H29N7O2 — CID 123968048

About tert-butyl N-[2-[[8-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[2-[[8-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 123968048) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[8-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[8-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
• PubChem CID: 123968048
• Molecular Formula: C25H29N7O2
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.24
• IUPAC Name: tert-butyl N-[2-[[8-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCCCC1Nc1ncc2cncc(-c3c[nH]c4cnccc34)c2n1
• InChI: InChI=1S/C25H29N7O2/c1-25(2,3)34-24(33)31-20-7-5-4-6-19(20)30-23-29-11-15-10-27-12-18(22(15)32-23)17-13-28-21-14-26-9-8-16(17)21/h8-14,19-20,28H,4-7H2,1-3H3,(H,31,33)(H,29,30,32)
• InChIKey: KNXVKBIONHHPFZ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[8-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[8-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 123968048) is tert-butyl N-[2-[[8-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[8-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[8-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCCC1Nc1ncc2cncc(-c3c[nH]c4cnccc34)c2n1.

What is the InChIKey of tert-butyl N-[2-[[8-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The InChIKey is KNXVKBIONHHPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-25(2,3)34-24(33)31-20-7-5-4-6-19(20)30-23-29-11-15-10-27-12-18(22(15)32-23)17-13-28-21-14-26-9-8-16(17)21/h8-14,19-20,28H,4-7H2,1-3H3,(H,31,33)(H,29,30,32).

What are the key properties of tert-butyl N-[2-[[8-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

tert-butyl N-[2-[[8-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 459.55 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[8-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 123968048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).