[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone

C24H28ClN7O3 — CID 58962795

IUPAC[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)N2CCn3ccnc3C2)cc1Cl
InChIInChI=1S/C24H28ClN7O3/c1-35-20-5-4-16(11-19(20)25)12-27-22-18(13-28-24(29-22)32-7-2-3-17(32)15-33)23(34)31-10-9-30-8-6-26-21(30)14-31/h4-6,8,11,13,17,33H,2-3,7,9-10,12,14-15H2,1H3,(H,27,28,29)/t17-/m0/s1
InChIKeyXRJJLXITYXTZJR-KRWDZBQOSA-N
MW497.99 g/mol
LogP2.56
Rot. Bonds7

About [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone

[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone (PubChem CID 58962795) has the molecular formula C24H28ClN7O3 and a molecular weight of 497.99 g/mol. Its IUPAC name is [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone.

Molecular Properties

Compound Name[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone
PubChem CID58962795
Molecular FormulaC24H28ClN7O3
Molecular Weight497.99 g/mol
Exact Mass497.19
IUPAC Name[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)N2CCn3ccnc3C2)cc1Cl
InChIInChI=1S/C24H28ClN7O3/c1-35-20-5-4-16(11-19(20)25)12-27-22-18(13-28-24(29-22)32-7-2-3-17(32)15-33)23(34)31-10-9-30-8-6-26-21(30)14-31/h4-6,8,11,13,17,33H,2-3,7,9-10,12,14-15H2,1H3,(H,27,28,29)/t17-/m0/s1
InChIKeyXRJJLXITYXTZJR-KRWDZBQOSA-N
XLogP2.56
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.99
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone?
The IUPAC name of [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone (CID 58962795) is [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone.
What is the SMILES notation for [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone?
The canonical SMILES for [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone is COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)N2CCn3ccnc3C2)cc1Cl.
What is the InChIKey of [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone?
The InChIKey is XRJJLXITYXTZJR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28ClN7O3/c1-35-20-5-4-16(11-19(20)25)12-27-22-18(13-28-24(29-22)32-7-2-3-17(32)15-33)23(34)31-10-9-30-8-6-26-21(30)14-31/h4-6,8,11,13,17,33H,2-3,7,9-10,12,14-15H2,1H3,(H,27,28,29)/t17-/m0/s1.
What are the key properties of [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone?
[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone has a molecular weight of 497.99 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone is sourced from PubChem (CID 58962795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).