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

C24H25FN8O — CID 78320349

IUPAC2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C24H25FN8O/c25-19-4-6-33(15-19)23-17(12-26)11-18(13-29-23)22-3-5-27-24(31-22)30-20-1-2-21(28-14-20)16-32-7-9-34-10-8-32/h1-3,5,11,13-14,19H,4,6-10,15-16H2,(H,27,30,31)/t19-/m0/s1
InChIKeyKUIBGDSFFODEPB-IBGZPJMESA-N
MW460.52 g/mol
LogP2.93
Rot. Bonds6

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

2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (PubChem CID 78320349) has the molecular formula C24H25FN8O and a molecular weight of 460.52 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
PubChem CID78320349
Molecular FormulaC24H25FN8O
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C24H25FN8O/c25-19-4-6-33(15-19)23-17(12-26)11-18(13-29-23)22-3-5-27-24(31-22)30-20-1-2-21(28-14-20)16-32-7-9-34-10-8-32/h1-3,5,11,13-14,19H,4,6-10,15-16H2,(H,27,30,31)/t19-/m0/s1
InChIKeyKUIBGDSFFODEPB-IBGZPJMESA-N
XLogP2.93
TPSA103.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (CID 78320349) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cnc1N1CC[C@H](F)C1.
What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is KUIBGDSFFODEPB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25FN8O/c25-19-4-6-33(15-19)23-17(12-26)11-18(13-29-23)22-3-5-27-24(31-22)30-20-1-2-21(28-14-20)16-32-7-9-34-10-8-32/h1-3,5,11,13-14,19H,4,6-10,15-16H2,(H,27,30,31)/t19-/m0/s1.
What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 460.52 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 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-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 78320349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).