2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(3-oxopiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

C24H24FN9O — CID 78321928

IUPAC2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(3-oxopiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(CN4CCNC(=O)C4)nc3)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C24H24FN9O/c25-18-4-7-34(13-18)23-16(10-26)9-17(11-30-23)21-3-5-28-24(32-21)31-19-1-2-20(29-12-19)14-33-8-6-27-22(35)15-33/h1-3,5,9,11-12,18H,4,6-8,13-15H2,(H,27,35)(H,28,31,32)/t18-/m0/s1
InChIKeyWRUVDTHWKQQJJZ-SFHVURJKSA-N
MW473.52 g/mol
LogP2.03
Rot. Bonds6

About 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(3-oxopiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(3-oxopiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (PubChem CID 78321928) has the molecular formula C24H24FN9O and a molecular weight of 473.52 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(3-oxopiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(3-oxopiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
PubChem CID78321928
Molecular FormulaC24H24FN9O
Molecular Weight473.52 g/mol
Exact Mass473.21
IUPAC Name2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(3-oxopiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(CN4CCNC(=O)C4)nc3)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C24H24FN9O/c25-18-4-7-34(13-18)23-16(10-26)9-17(11-30-23)21-3-5-28-24(32-21)31-19-1-2-20(29-12-19)14-33-8-6-27-22(35)15-33/h1-3,5,9,11-12,18H,4,6-8,13-15H2,(H,27,35)(H,28,31,32)/t18-/m0/s1
InChIKeyWRUVDTHWKQQJJZ-SFHVURJKSA-N
XLogP2.03
TPSA122.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(3-oxopiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(3-oxopiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(3-oxopiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (CID 78321928) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(3-oxopiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(3-oxopiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(3-oxopiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(CN4CCNC(=O)C4)nc3)n2)cnc1N1CC[C@H](F)C1.
What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(3-oxopiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is WRUVDTHWKQQJJZ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24FN9O/c25-18-4-7-34(13-18)23-16(10-26)9-17(11-30-23)21-3-5-28-24(32-21)31-19-1-2-20(29-12-19)14-33-8-6-27-22(35)15-33/h1-3,5,9,11-12,18H,4,6-8,13-15H2,(H,27,35)(H,28,31,32)/t18-/m0/s1.
What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(3-oxopiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(3-oxopiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 473.52 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(3-oxopiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 78321928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).