[4-[7-(4-cyanophenyl)-5-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenyl]-methylcarbamic acid

C28H28FN7O2 — CID 122584035

IUPAC[4-[7-(4-cyanophenyl)-5-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N(C)C)CC3)n3ccnc23)cc1F
InChIInChI=1S/C28H28FN7O2/c1-33(2)21-10-13-35(14-11-21)27-32-25(19-6-4-18(17-30)5-7-19)24(26-31-12-15-36(26)27)20-8-9-23(22(29)16-20)34(3)28(37)38/h4-9,12,15-16,21H,10-11,13-14H2,1-3H3,(H,37,38)
InChIKeySSCIWEPASFKOHE-UHFFFAOYSA-N
MW513.58 g/mol
LogP4.72
Rot. Bonds5

About [4-[7-(4-cyanophenyl)-5-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenyl]-methylcarbamic acid

[4-[7-(4-cyanophenyl)-5-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenyl]-methylcarbamic acid (PubChem CID 122584035) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is [4-[7-(4-cyanophenyl)-5-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[7-(4-cyanophenyl)-5-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenyl]-methylcarbamic acid
PubChem CID122584035
Molecular FormulaC28H28FN7O2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC Name[4-[7-(4-cyanophenyl)-5-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N(C)C)CC3)n3ccnc23)cc1F
InChIInChI=1S/C28H28FN7O2/c1-33(2)21-10-13-35(14-11-21)27-32-25(19-6-4-18(17-30)5-7-19)24(26-31-12-15-36(26)27)20-8-9-23(22(29)16-20)34(3)28(37)38/h4-9,12,15-16,21H,10-11,13-14H2,1-3H3,(H,37,38)
InChIKeySSCIWEPASFKOHE-UHFFFAOYSA-N
XLogP4.72
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
CID 122584005
4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
CID 139457406
4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
CID 122584008
1-[8-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine
CID 140744605
1-[8-(5-isocyano-6-methoxy-3-pyridinyl)-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine
CID 140744689
4-[8-[3-fluoro-4-(hydroxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
CID 122584072
4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-[(1R)-1-hydroxyethyl]-1-methylbenzimidazol-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
CID 118645948
[5-[7-(4-cyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-2-(dimethylamino)-3-fluorophenyl] formate
CID 146497025
4-[5-(3-amino-1-methylindazol-5-yl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
CID 118645801
4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118490155
4-[8-(3-fluoro-4-methoxyphenyl)-5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
CID 155401863
4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483109

Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-cyanophenyl)-5-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenyl]-methylcarbamic acid?
The IUPAC name of [4-[7-(4-cyanophenyl)-5-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenyl]-methylcarbamic acid (CID 122584035) is [4-[7-(4-cyanophenyl)-5-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenyl]-methylcarbamic acid.
What is the SMILES notation for [4-[7-(4-cyanophenyl)-5-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenyl]-methylcarbamic acid?
The canonical SMILES for [4-[7-(4-cyanophenyl)-5-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N(C)C)CC3)n3ccnc23)cc1F.
What is the InChIKey of [4-[7-(4-cyanophenyl)-5-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenyl]-methylcarbamic acid?
The InChIKey is SSCIWEPASFKOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-33(2)21-10-13-35(14-11-21)27-32-25(19-6-4-18(17-30)5-7-19)24(26-31-12-15-36(26)27)20-8-9-23(22(29)16-20)34(3)28(37)38/h4-9,12,15-16,21H,10-11,13-14H2,1-3H3,(H,37,38).
What are the key properties of [4-[7-(4-cyanophenyl)-5-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenyl]-methylcarbamic acid?
[4-[7-(4-cyanophenyl)-5-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenyl]-methylcarbamic acid has a molecular weight of 513.58 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-cyanophenyl)-5-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenyl]-methylcarbamic acid is sourced from PubChem (CID 122584035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).