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

C25H26FN9O2 — CID 78323833

IUPACN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(NC(=O)CN4CCOCC4)nc3)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C25H26FN9O2/c26-19-4-6-35(15-19)24-17(12-27)11-18(13-30-24)21-3-5-28-25(32-21)31-20-1-2-22(29-14-20)33-23(36)16-34-7-9-37-10-8-34/h1-3,5,11,13-14,19H,4,6-10,15-16H2,(H,28,31,32)(H,29,33,36)/t19-/m0/s1
InChIKeyPMLYJXUBGAYNLT-IBGZPJMESA-N
MW503.54 g/mol
LogP2.37
Rot. Bonds7

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

N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide (PubChem CID 78323833) has the molecular formula C25H26FN9O2 and a molecular weight of 503.54 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-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide
PubChem CID78323833
Molecular FormulaC25H26FN9O2
Molecular Weight503.54 g/mol
Exact Mass503.22
IUPAC NameN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(NC(=O)CN4CCOCC4)nc3)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C25H26FN9O2/c26-19-4-6-35(15-19)24-17(12-27)11-18(13-30-24)21-3-5-28-25(32-21)31-20-1-2-22(29-14-20)33-23(36)16-34-7-9-37-10-8-34/h1-3,5,11,13-14,19H,4,6-10,15-16H2,(H,28,31,32)(H,29,33,36)/t19-/m0/s1
InChIKeyPMLYJXUBGAYNLT-IBGZPJMESA-N
XLogP2.37
TPSA132.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 52.37
H-Bond Donors ≤ 52
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-morpholin-4-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-morpholin-4-ylacetamide (CID 78323833) is N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-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-morpholin-4-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-morpholin-4-ylacetamide is N#Cc1cc(-c2ccnc(Nc3ccc(NC(=O)CN4CCOCC4)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-morpholin-4-ylacetamide?
The InChIKey is PMLYJXUBGAYNLT-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26FN9O2/c26-19-4-6-35(15-19)24-17(12-27)11-18(13-30-24)21-3-5-28-25(32-21)31-20-1-2-22(29-14-20)33-23(36)16-34-7-9-37-10-8-34/h1-3,5,11,13-14,19H,4,6-10,15-16H2,(H,28,31,32)(H,29,33,36)/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-morpholin-4-ylacetamide?
N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide has a molecular weight of 503.54 g/mol, XLogP of 2.37, 7 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-morpholin-4-ylacetamide is sourced from PubChem (CID 78323833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).