N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]acetamide

C27H29FN8O4 — CID 167009864

IUPACN-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]acetamide
SMILESCOc1cc(F)cc(C(CO)NC(=O)CN2CCc3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C2=O)c1
InChIInChI=1S/C27H29FN8O4/c1-16-12-29-26(32-23-4-6-30-34(23)2)33-25(16)18-9-20-5-7-35(27(39)36(20)13-18)14-24(38)31-22(15-37)17-8-19(28)11-21(10-17)40-3/h4,6,8-13,22,37H,5,7,14-15H2,1-3H3,(H,31,38)(H,29,32,33)
InChIKeyLJEXBWBTWYHYRL-UHFFFAOYSA-N
MW548.58 g/mol
LogP2.55
Rot. Bonds9

About N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]acetamide

N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]acetamide (PubChem CID 167009864) has the molecular formula C27H29FN8O4 and a molecular weight of 548.58 g/mol. Its IUPAC name is N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]acetamide
PubChem CID167009864
Molecular FormulaC27H29FN8O4
Molecular Weight548.58 g/mol
Exact Mass548.23
IUPAC NameN-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]acetamide
SMILESCOc1cc(F)cc(C(CO)NC(=O)CN2CCc3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C2=O)c1
InChIInChI=1S/C27H29FN8O4/c1-16-12-29-26(32-23-4-6-30-34(23)2)33-25(16)18-9-20-5-7-35(27(39)36(20)13-18)14-24(38)31-22(15-37)17-8-19(28)11-21(10-17)40-3/h4,6,8-13,22,37H,5,7,14-15H2,1-3H3,(H,31,38)(H,29,32,33)
InChIKeyLJEXBWBTWYHYRL-UHFFFAOYSA-N
XLogP2.55
TPSA139.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]acetamide?
The IUPAC name of N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]acetamide (CID 167009864) is N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]acetamide is COc1cc(F)cc(C(CO)NC(=O)CN2CCc3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C2=O)c1.
What is the InChIKey of N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]acetamide?
The InChIKey is LJEXBWBTWYHYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O4/c1-16-12-29-26(32-23-4-6-30-34(23)2)33-25(16)18-9-20-5-7-35(27(39)36(20)13-18)14-24(38)31-22(15-37)17-8-19(28)11-21(10-17)40-3/h4,6,8-13,22,37H,5,7,14-15H2,1-3H3,(H,31,38)(H,29,32,33).
What are the key properties of N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]acetamide?
N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]acetamide has a molecular weight of 548.58 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 167009864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).