N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide

C28H33FN10O — CID 78324129

IUPACN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide
SMILESCC(C)N1CCN(CC(=O)Nc2ccc(Nc3nccc(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)cn2)CC1
InChIInChI=1S/C28H33FN10O/c1-19(2)38-11-9-37(10-12-38)18-26(40)36-25-4-3-23(16-32-25)34-28-31-7-5-24(35-28)21-13-20(14-30)27(33-15-21)39-8-6-22(29)17-39/h3-5,7,13,15-16,19,22H,6,8-12,17-18H2,1-2H3,(H,31,34,35)(H,32,36,40)/t22-/m0/s1
InChIKeyCTIVLKKKDOQMJC-QFIPXVFZSA-N
MW544.64 g/mol
LogP3.06
Rot. Bonds8

About N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide

N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide (PubChem CID 78324129) has the molecular formula C28H33FN10O and a molecular weight of 544.64 g/mol. Its IUPAC name is N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide
PubChem CID78324129
Molecular FormulaC28H33FN10O
Molecular Weight544.64 g/mol
Exact Mass544.28
IUPAC NameN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide
SMILESCC(C)N1CCN(CC(=O)Nc2ccc(Nc3nccc(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)cn2)CC1
InChIInChI=1S/C28H33FN10O/c1-19(2)38-11-9-37(10-12-38)18-26(40)36-25-4-3-23(16-32-25)34-28-31-7-5-24(35-28)21-13-20(14-30)27(33-15-21)39-8-6-22(29)17-39/h3-5,7,13,15-16,19,22H,6,8-12,17-18H2,1-2H3,(H,31,34,35)(H,32,36,40)/t22-/m0/s1
InChIKeyCTIVLKKKDOQMJC-QFIPXVFZSA-N
XLogP3.06
TPSA126.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide (CID 78324129) is N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide is CC(C)N1CCN(CC(=O)Nc2ccc(Nc3nccc(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)cn2)CC1.
What is the InChIKey of N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide?
The InChIKey is CTIVLKKKDOQMJC-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33FN10O/c1-19(2)38-11-9-37(10-12-38)18-26(40)36-25-4-3-23(16-32-25)34-28-31-7-5-24(35-28)21-13-20(14-30)27(33-15-21)39-8-6-22(29)17-39/h3-5,7,13,15-16,19,22H,6,8-12,17-18H2,1-2H3,(H,31,34,35)(H,32,36,40)/t22-/m0/s1.
What are the key properties of N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide?
N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide has a molecular weight of 544.64 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 78324129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).