N-cyclopropyl-4-[2-(4,7-difluoro-2-methyl-1H-indol-5-yl)ethoxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carboxamide

C28H30F2N8O2 — CID 138614120

About N-cyclopropyl-4-[2-(4,7-difluoro-2-methyl-1H-indol-5-yl)ethoxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carboxamide

N-cyclopropyl-4-[2-(4,7-difluoro-2-methyl-1H-indol-5-yl)ethoxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carboxamide (PubChem CID 138614120) has the molecular formula C28H30F2N8O2 and a molecular weight of 548.60 g/mol. Its IUPAC name is N-cyclopropyl-4-[2-(4,7-difluoro-2-methyl-1H-indol-5-yl)ethoxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[2-(4,7-difluoro-2-methyl-1H-indol-5-yl)ethoxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carboxamide
• PubChem CID: 138614120
• Molecular Formula: C28H30F2N8O2
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.25
• IUPAC Name: N-cyclopropyl-4-[2-(4,7-difluoro-2-methyl-1H-indol-5-yl)ethoxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carboxamide
• SMILES: Cc1cc2c(F)c(CCOc3ncnc(Nc4ccc(N5CCNCC5)cn4)c3C(=O)NC3CC3)cc(F)c2[nH]1
• InChI: InChI=1S/C28H30F2N8O2/c1-16-12-20-24(30)17(13-21(29)25(20)35-16)6-11-40-28-23(27(39)36-18-2-3-18)26(33-15-34-28)37-22-5-4-19(14-32-22)38-9-7-31-8-10-38/h4-5,12-15,18,31,35H,2-3,6-11H2,1H3,(H,36,39)(H,32,33,34,37)
• InChIKey: DOIVGWOQUXWIFV-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 120.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[2-(4,7-difluoro-2-methyl-1H-indol-5-yl)ethoxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carboxamide?

The IUPAC name of N-cyclopropyl-4-[2-(4,7-difluoro-2-methyl-1H-indol-5-yl)ethoxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carboxamide (CID 138614120) is N-cyclopropyl-4-[2-(4,7-difluoro-2-methyl-1H-indol-5-yl)ethoxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-cyclopropyl-4-[2-(4,7-difluoro-2-methyl-1H-indol-5-yl)ethoxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carboxamide?

The canonical SMILES for N-cyclopropyl-4-[2-(4,7-difluoro-2-methyl-1H-indol-5-yl)ethoxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carboxamide is Cc1cc2c(F)c(CCOc3ncnc(Nc4ccc(N5CCNCC5)cn4)c3C(=O)NC3CC3)cc(F)c2[nH]1.

What is the InChIKey of N-cyclopropyl-4-[2-(4,7-difluoro-2-methyl-1H-indol-5-yl)ethoxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carboxamide?

The InChIKey is DOIVGWOQUXWIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O2/c1-16-12-20-24(30)17(13-21(29)25(20)35-16)6-11-40-28-23(27(39)36-18-2-3-18)26(33-15-34-28)37-22-5-4-19(14-32-22)38-9-7-31-8-10-38/h4-5,12-15,18,31,35H,2-3,6-11H2,1H3,(H,36,39)(H,32,33,34,37).

What are the key properties of N-cyclopropyl-4-[2-(4,7-difluoro-2-methyl-1H-indol-5-yl)ethoxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carboxamide?

N-cyclopropyl-4-[2-(4,7-difluoro-2-methyl-1H-indol-5-yl)ethoxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carboxamide has a molecular weight of 548.60 g/mol, XLogP of 3.61, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[2-(4,7-difluoro-2-methyl-1H-indol-5-yl)ethoxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 138614120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).