(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[3-ethyl-4-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide

C27H29FN10O3 — CID 163870236

About (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[3-ethyl-4-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide

(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[3-ethyl-4-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 163870236) has the molecular formula C27H29FN10O3 and a molecular weight of 560.59 g/mol. Its IUPAC name is (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[3-ethyl-4-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[3-ethyl-4-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
• PubChem CID: 163870236
• Molecular Formula: C27H29FN10O3
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.24
• IUPAC Name: (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[3-ethyl-4-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
• SMILES: CCC1CN(c2ncc(-c3cccc(NC(=O)[C@H](C)n4cnc5c4c(=O)n(CC#N)c(=O)n5C)n3)cn2)CC1CF
• InChI: InChI=1S/C27H29FN10O3/c1-4-17-13-36(14-18(17)10-28)26-30-11-19(12-31-26)20-6-5-7-21(33-20)34-24(39)16(2)38-15-32-23-22(38)25(40)37(9-8-29)27(41)35(23)3/h5-7,11-12,15-18H,4,9-10,13-14H2,1-3H3,(H,33,34,39)/t16-,17?,18?/m0/s1
• InChIKey: PKDWRBCDSKYJOZ-AOCRQIFASA-N
• XLogP: 1.90
• TPSA: 156.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[3-ethyl-4-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?

The IUPAC name of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[3-ethyl-4-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 163870236) is (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[3-ethyl-4-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide.

What is the SMILES notation for (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[3-ethyl-4-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?

The canonical SMILES for (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[3-ethyl-4-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide is CCC1CN(c2ncc(-c3cccc(NC(=O)[C@H](C)n4cnc5c4c(=O)n(CC#N)c(=O)n5C)n3)cn2)CC1CF.

What is the InChIKey of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[3-ethyl-4-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?

The InChIKey is PKDWRBCDSKYJOZ-AOCRQIFASA-N. The full InChI is InChI=1S/C27H29FN10O3/c1-4-17-13-36(14-18(17)10-28)26-30-11-19(12-31-26)20-6-5-7-21(33-20)34-24(39)16(2)38-15-32-23-22(38)25(40)37(9-8-29)27(41)35(23)3/h5-7,11-12,15-18H,4,9-10,13-14H2,1-3H3,(H,33,34,39)/t16-,17?,18?/m0/s1.

What are the key properties of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[3-ethyl-4-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?

(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[3-ethyl-4-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 560.59 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[3-ethyl-4-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 163870236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).