[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone

C27H31ClN4O6 — CID 118730141

IUPAC[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIInChI=1S/C27H31ClN4O6/c1-35-21-8-7-16(10-20(21)28)13-29-26-19(14-30-27(31-26)32-9-5-6-18(32)15-33)24(34)17-11-22(36-2)25(38-4)23(12-17)37-3/h7-8,10-12,14,18,33H,5-6,9,13,15H2,1-4H3,(H,29,30,31)/t18-/m0/s1
InChIKeyDCPRQVBIYYJVHB-SFHVURJKSA-N
MW543.02 g/mol
LogP3.97
Rot. Bonds11

About [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 118730141) has the molecular formula C27H31ClN4O6 and a molecular weight of 543.02 g/mol. Its IUPAC name is [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID118730141
Molecular FormulaC27H31ClN4O6
Molecular Weight543.02 g/mol
Exact Mass542.19
IUPAC Name[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIInChI=1S/C27H31ClN4O6/c1-35-21-8-7-16(10-20(21)28)13-29-26-19(14-30-27(31-26)32-9-5-6-18(32)15-33)24(34)17-11-22(36-2)25(38-4)23(12-17)37-3/h7-8,10-12,14,18,33H,5-6,9,13,15H2,1-4H3,(H,29,30,31)/t18-/m0/s1
InChIKeyDCPRQVBIYYJVHB-SFHVURJKSA-N
XLogP3.97
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.02
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 118730141) is [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl.
What is the InChIKey of [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is DCPRQVBIYYJVHB-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31ClN4O6/c1-35-21-8-7-16(10-20(21)28)13-29-26-19(14-30-27(31-26)32-9-5-6-18(32)15-33)24(34)17-11-22(36-2)25(38-4)23(12-17)37-3/h7-8,10-12,14,18,33H,5-6,9,13,15H2,1-4H3,(H,29,30,31)/t18-/m0/s1.
What are the key properties of [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 543.02 g/mol, XLogP of 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 118730141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).