(3R)-1-[[1-[2-(3,5-dimethyl-4-phenoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol

C28H31N5O2 — CID 58513688

IUPAC(3R)-1-[[1-[2-(3,5-dimethyl-4-phenoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1cn(-c2ccnc(Nc3cc(C)c(Oc4ccccc4)c(C)c3)n2)cc1CN1CC[C@@H](O)C1
InChIInChI=1S/C28H31N5O2/c1-19-13-23(14-20(2)27(19)35-25-7-5-4-6-8-25)30-28-29-11-9-26(31-28)33-15-21(3)22(17-33)16-32-12-10-24(34)18-32/h4-9,11,13-15,17,24,34H,10,12,16,18H2,1-3H3,(H,29,30,31)/t24-/m1/s1
InChIKeyJNYHRWQVGKPKSE-XMMPIXPASA-N
MW469.59 g/mol
LogP5.30
Rot. Bonds7

About (3R)-1-[[1-[2-(3,5-dimethyl-4-phenoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol

(3R)-1-[[1-[2-(3,5-dimethyl-4-phenoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 58513688) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is (3R)-1-[[1-[2-(3,5-dimethyl-4-phenoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[1-[2-(3,5-dimethyl-4-phenoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
PubChem CID58513688
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name(3R)-1-[[1-[2-(3,5-dimethyl-4-phenoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1cn(-c2ccnc(Nc3cc(C)c(Oc4ccccc4)c(C)c3)n2)cc1CN1CC[C@@H](O)C1
InChIInChI=1S/C28H31N5O2/c1-19-13-23(14-20(2)27(19)35-25-7-5-4-6-8-25)30-28-29-11-9-26(31-28)33-15-21(3)22(17-33)16-32-12-10-24(34)18-32/h4-9,11,13-15,17,24,34H,10,12,16,18H2,1-3H3,(H,29,30,31)/t24-/m1/s1
InChIKeyJNYHRWQVGKPKSE-XMMPIXPASA-N
XLogP5.30
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-[2-(3,5-dimethyl-4-phenoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[1-[2-(3,5-dimethyl-4-phenoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol (CID 58513688) is (3R)-1-[[1-[2-(3,5-dimethyl-4-phenoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[1-[2-(3,5-dimethyl-4-phenoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[1-[2-(3,5-dimethyl-4-phenoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol is Cc1cn(-c2ccnc(Nc3cc(C)c(Oc4ccccc4)c(C)c3)n2)cc1CN1CC[C@@H](O)C1.
What is the InChIKey of (3R)-1-[[1-[2-(3,5-dimethyl-4-phenoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is JNYHRWQVGKPKSE-XMMPIXPASA-N. The full InChI is InChI=1S/C28H31N5O2/c1-19-13-23(14-20(2)27(19)35-25-7-5-4-6-8-25)30-28-29-11-9-26(31-28)33-15-21(3)22(17-33)16-32-12-10-24(34)18-32/h4-9,11,13-15,17,24,34H,10,12,16,18H2,1-3H3,(H,29,30,31)/t24-/m1/s1.
What are the key properties of (3R)-1-[[1-[2-(3,5-dimethyl-4-phenoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[[1-[2-(3,5-dimethyl-4-phenoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 469.59 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[1-[2-(3,5-dimethyl-4-phenoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 58513688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).