6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile

C24H23F2N7O — CID 118620000

IUPAC6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1nc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)ccc1N1CC[C@H](F)C1
InChIInChI=1S/C24H23F2N7O/c25-16-7-8-33(15-16)22-6-5-20(30-21(22)13-27)23-19(26)14-28-24(31-23)29-17-1-3-18(4-2-17)32-9-11-34-12-10-32/h1-6,14,16H,7-12,15H2,(H,28,29,31)/t16-/m0/s1
InChIKeyFUIKYOJDTFVWDZ-INIZCTEOSA-N
MW463.49 g/mol
LogP3.68
Rot. Bonds5

About 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile

6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 118620000) has the molecular formula C24H23F2N7O and a molecular weight of 463.49 g/mol. Its IUPAC name is 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile
PubChem CID118620000
Molecular FormulaC24H23F2N7O
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1nc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)ccc1N1CC[C@H](F)C1
InChIInChI=1S/C24H23F2N7O/c25-16-7-8-33(15-16)22-6-5-20(30-21(22)13-27)23-19(26)14-28-24(31-23)29-17-1-3-18(4-2-17)32-9-11-34-12-10-32/h1-6,14,16H,7-12,15H2,(H,28,29,31)/t16-/m0/s1
InChIKeyFUIKYOJDTFVWDZ-INIZCTEOSA-N
XLogP3.68
TPSA90.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-Fluoro-phenyl)-3-(3-morpholin-4-yl-propyl)-3H-imidazol-4-yl]-pyrimidin-2-ylamine
CID 9800117
2-[4-(Morpholino)anilino]-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-5-fluoropyrimidine
CID 11315446
2-[4-(Morpholino)anilino]-4-(1-isopropyl-2-methyl-1h-imidazol-5-yl)pyrimidine
CID 44578651
US8962609, Dmx-16
CID 56593541
4-(2-(4-Morpholinophenylamino)pyrimidin-4-yl)benzonitrile
CID 25062767
5-[[5-(4-fluorophenyl)-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 42610919
5-[[5-(3-fluorophenyl)-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 42610920
N-(4-(1H-1,2,3-Triazol-1-yl)phenyl)-4-(3-morpholinophenyl)-pyrimidin-2-amine
CID 44627580
US9433622, Dmx-68
CID 78320349
US9433622, Dmx-17
CID 78323833
5-[[4-[[(2R)-morpholin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 151063514
5-[[4-[3-(2-Methoxyethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 151426388

Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile (CID 118620000) is 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile is N#Cc1nc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)ccc1N1CC[C@H](F)C1.
What is the InChIKey of 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is FUIKYOJDTFVWDZ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23F2N7O/c25-16-7-8-33(15-16)22-6-5-20(30-21(22)13-27)23-19(26)14-28-24(31-23)29-17-1-3-18(4-2-17)32-9-11-34-12-10-32/h1-6,14,16H,7-12,15H2,(H,28,29,31)/t16-/m0/s1.
What are the key properties of 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile?
6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 463.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 118620000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).