4-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

C27H27FN6O — CID 122584061

IUPAC4-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCc1cc(-c2c(-c3ccc(C#N)cc3)nc(N3CC[C@@H](N(C)C)C3)n3ccnc23)cc(F)c1CO
InChIInChI=1S/C27H27FN6O/c1-17-12-20(13-23(28)22(17)16-35)24-25(19-6-4-18(14-29)5-7-19)31-27(34-11-9-30-26(24)34)33-10-8-21(15-33)32(2)3/h4-7,9,11-13,21,35H,8,10,15-16H2,1-3H3/t21-/m1/s1
InChIKeyIDNVKYDKIJKNEQ-OAQYLSRUSA-N
MW470.55 g/mol
LogP4.02
Rot. Bonds5

About 4-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

4-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (PubChem CID 122584061) has the molecular formula C27H27FN6O and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
PubChem CID122584061
Molecular FormulaC27H27FN6O
Molecular Weight470.55 g/mol
Exact Mass470.22
IUPAC Name4-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCc1cc(-c2c(-c3ccc(C#N)cc3)nc(N3CC[C@@H](N(C)C)C3)n3ccnc23)cc(F)c1CO
InChIInChI=1S/C27H27FN6O/c1-17-12-20(13-23(28)22(17)16-35)24-25(19-6-4-18(14-29)5-7-19)31-27(34-11-9-30-26(24)34)33-10-8-21(15-33)32(2)3/h4-7,9,11-13,21,35H,8,10,15-16H2,1-3H3/t21-/m1/s1
InChIKeyIDNVKYDKIJKNEQ-OAQYLSRUSA-N
XLogP4.02
TPSA80.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (CID 122584061) is 4-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is Cc1cc(-c2c(-c3ccc(C#N)cc3)nc(N3CC[C@@H](N(C)C)C3)n3ccnc23)cc(F)c1CO.
What is the InChIKey of 4-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is IDNVKYDKIJKNEQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27FN6O/c1-17-12-20(13-23(28)22(17)16-35)24-25(19-6-4-18(14-29)5-7-19)31-27(34-11-9-30-26(24)34)33-10-8-21(15-33)32(2)3/h4-7,9,11-13,21,35H,8,10,15-16H2,1-3H3/t21-/m1/s1.
What are the key properties of 4-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
4-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 470.55 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 122584061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).