N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide

C25H27FN10O — CID 78324738

IUPACN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(NC(=O)CN4CCNCC4)nc3)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C25H27FN10O/c26-19-4-8-36(15-19)24-17(12-27)11-18(13-31-24)21-3-5-29-25(33-21)32-20-1-2-22(30-14-20)34-23(37)16-35-9-6-28-7-10-35/h1-3,5,11,13-14,19,28H,4,6-10,15-16H2,(H,29,32,33)(H,30,34,37)/t19-/m0/s1
InChIKeyBSILWBIMJYOIMZ-IBGZPJMESA-N
MW502.56 g/mol
LogP1.94
Rot. Bonds7

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

N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide (PubChem CID 78324738) has the molecular formula C25H27FN10O and a molecular weight of 502.56 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-piperazin-1-ylacetamide.

Molecular Properties

Compound NameN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide
PubChem CID78324738
Molecular FormulaC25H27FN10O
Molecular Weight502.56 g/mol
Exact Mass502.24
IUPAC NameN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(NC(=O)CN4CCNCC4)nc3)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C25H27FN10O/c26-19-4-8-36(15-19)24-17(12-27)11-18(13-31-24)21-3-5-29-25(33-21)32-20-1-2-22(30-14-20)34-23(37)16-35-9-6-28-7-10-35/h1-3,5,11,13-14,19,28H,4,6-10,15-16H2,(H,29,32,33)(H,30,34,37)/t19-/m0/s1
InChIKeyBSILWBIMJYOIMZ-IBGZPJMESA-N
XLogP1.94
TPSA134.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-piperazin-1-ylacetamide?
The IUPAC name of N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide (CID 78324738) is N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide.
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-piperazin-1-ylacetamide?
The canonical SMILES for N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide is N#Cc1cc(-c2ccnc(Nc3ccc(NC(=O)CN4CCNCC4)nc3)n2)cnc1N1CC[C@H](F)C1.
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-piperazin-1-ylacetamide?
The InChIKey is BSILWBIMJYOIMZ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27FN10O/c26-19-4-8-36(15-19)24-17(12-27)11-18(13-31-24)21-3-5-29-25(33-21)32-20-1-2-22(30-14-20)34-23(37)16-35-9-6-28-7-10-35/h1-3,5,11,13-14,19,28H,4,6-10,15-16H2,(H,29,32,33)(H,30,34,37)/t19-/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-piperazin-1-ylacetamide?
N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide has a molecular weight of 502.56 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 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-piperazin-1-ylacetamide is sourced from PubChem (CID 78324738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).