(4S)-4-(3-fluoro-5-methoxyphenyl)-4-hydroxy-2-methyl-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide

C27H29FN8O4 — CID 164804609

IUPAC(4S)-4-(3-fluoro-5-methoxyphenyl)-4-hydroxy-2-methyl-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide
SMILESCOc1cc(F)cc([C@@H](O)CC(C)(C(N)=O)N2Cc3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C2=O)c1
InChIInChI=1S/C27H29FN8O4/c1-15-12-30-25(32-22-5-6-31-34(22)3)33-23(15)17-8-19-14-36(26(39)35(19)13-17)27(2,24(29)38)11-21(37)16-7-18(28)10-20(9-16)40-4/h5-10,12-13,21,37H,11,14H2,1-4H3,(H2,29,38)(H,30,32,33)/t21-,27?/m0/s1
InChIKeyKBRGGJDDRICXPZ-LWAJAQLZSA-N
MW548.58 g/mol
LogP3.03
Rot. Bonds9

About (4S)-4-(3-fluoro-5-methoxyphenyl)-4-hydroxy-2-methyl-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide

(4S)-4-(3-fluoro-5-methoxyphenyl)-4-hydroxy-2-methyl-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide (PubChem CID 164804609) has the molecular formula C27H29FN8O4 and a molecular weight of 548.58 g/mol. Its IUPAC name is (4S)-4-(3-fluoro-5-methoxyphenyl)-4-hydroxy-2-methyl-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide.

Molecular Properties

Compound Name(4S)-4-(3-fluoro-5-methoxyphenyl)-4-hydroxy-2-methyl-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide
PubChem CID164804609
Molecular FormulaC27H29FN8O4
Molecular Weight548.58 g/mol
Exact Mass548.23
IUPAC Name(4S)-4-(3-fluoro-5-methoxyphenyl)-4-hydroxy-2-methyl-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide
SMILESCOc1cc(F)cc([C@@H](O)CC(C)(C(N)=O)N2Cc3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C2=O)c1
InChIInChI=1S/C27H29FN8O4/c1-15-12-30-25(32-22-5-6-31-34(22)3)33-23(15)17-8-19-14-36(26(39)35(19)13-17)27(2,24(29)38)11-21(37)16-7-18(28)10-20(9-16)40-4/h5-10,12-13,21,37H,11,14H2,1-4H3,(H2,29,38)(H,30,32,33)/t21-,27?/m0/s1
InChIKeyKBRGGJDDRICXPZ-LWAJAQLZSA-N
XLogP3.03
TPSA153.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-fluoro-5-methoxyphenyl)-4-hydroxy-2-methyl-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide?
The IUPAC name of (4S)-4-(3-fluoro-5-methoxyphenyl)-4-hydroxy-2-methyl-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide (CID 164804609) is (4S)-4-(3-fluoro-5-methoxyphenyl)-4-hydroxy-2-methyl-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide.
What is the SMILES notation for (4S)-4-(3-fluoro-5-methoxyphenyl)-4-hydroxy-2-methyl-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide?
The canonical SMILES for (4S)-4-(3-fluoro-5-methoxyphenyl)-4-hydroxy-2-methyl-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide is COc1cc(F)cc([C@@H](O)CC(C)(C(N)=O)N2Cc3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C2=O)c1.
What is the InChIKey of (4S)-4-(3-fluoro-5-methoxyphenyl)-4-hydroxy-2-methyl-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide?
The InChIKey is KBRGGJDDRICXPZ-LWAJAQLZSA-N. The full InChI is InChI=1S/C27H29FN8O4/c1-15-12-30-25(32-22-5-6-31-34(22)3)33-23(15)17-8-19-14-36(26(39)35(19)13-17)27(2,24(29)38)11-21(37)16-7-18(28)10-20(9-16)40-4/h5-10,12-13,21,37H,11,14H2,1-4H3,(H2,29,38)(H,30,32,33)/t21-,27?/m0/s1.
What are the key properties of (4S)-4-(3-fluoro-5-methoxyphenyl)-4-hydroxy-2-methyl-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide?
(4S)-4-(3-fluoro-5-methoxyphenyl)-4-hydroxy-2-methyl-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide has a molecular weight of 548.58 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-fluoro-5-methoxyphenyl)-4-hydroxy-2-methyl-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide is sourced from PubChem (CID 164804609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).