1-[2-[[2-(aminomethyl)-1H-indol-5-yl]amino]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea

C27H26Cl2N8O — CID 141260244

About 1-[2-[[2-(aminomethyl)-1H-indol-5-yl]amino]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea

1-[2-[[2-(aminomethyl)-1H-indol-5-yl]amino]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea (PubChem CID 141260244) has the molecular formula C27H26Cl2N8O and a molecular weight of 549.47 g/mol. Its IUPAC name is 1-[2-[[2-(aminomethyl)-1H-indol-5-yl]amino]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea.

Molecular Properties

• Compound Name: 1-[2-[[2-(aminomethyl)-1H-indol-5-yl]amino]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
• PubChem CID: 141260244
• Molecular Formula: C27H26Cl2N8O
• Molecular Weight: 549.47 g/mol
• Exact Mass: 548.16
• IUPAC Name: 1-[2-[[2-(aminomethyl)-1H-indol-5-yl]amino]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
• SMILES: CC(C)(C)NC(=O)Nc1nc2nc(Nc3ccc4[nH]c(CN)cc4c3)ncc2cc1-c1c(Cl)cccc1Cl
• InChI: InChI=1S/C27H26Cl2N8O/c1-27(2,3)37-26(38)36-24-18(22-19(28)5-4-6-20(22)29)11-15-13-31-25(35-23(15)34-24)33-16-7-8-21-14(9-16)10-17(12-30)32-21/h4-11,13,32H,12,30H2,1-3H3,(H3,31,33,34,35,36,37,38)
• InChIKey: PEBWZMMMOJKOGP-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 133.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.47
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(aminomethyl)-1H-indol-5-yl]amino]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?

The IUPAC name of 1-[2-[[2-(aminomethyl)-1H-indol-5-yl]amino]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea (CID 141260244) is 1-[2-[[2-(aminomethyl)-1H-indol-5-yl]amino]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea.

What is the SMILES notation for 1-[2-[[2-(aminomethyl)-1H-indol-5-yl]amino]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?

The canonical SMILES for 1-[2-[[2-(aminomethyl)-1H-indol-5-yl]amino]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea is CC(C)(C)NC(=O)Nc1nc2nc(Nc3ccc4[nH]c(CN)cc4c3)ncc2cc1-c1c(Cl)cccc1Cl.

What is the InChIKey of 1-[2-[[2-(aminomethyl)-1H-indol-5-yl]amino]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?

The InChIKey is PEBWZMMMOJKOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N8O/c1-27(2,3)37-26(38)36-24-18(22-19(28)5-4-6-20(22)29)11-15-13-31-25(35-23(15)34-24)33-16-7-8-21-14(9-16)10-17(12-30)32-21/h4-11,13,32H,12,30H2,1-3H3,(H3,31,33,34,35,36,37,38).

What are the key properties of 1-[2-[[2-(aminomethyl)-1H-indol-5-yl]amino]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?

1-[2-[[2-(aminomethyl)-1H-indol-5-yl]amino]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea has a molecular weight of 549.47 g/mol, XLogP of 6.60, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-(aminomethyl)-1H-indol-5-yl]amino]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea is sourced from PubChem (CID 141260244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).