(3S)-4-methyl-3-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]-1-morpholin-4-ylpentan-1-one

C25H31N7O2 — CID 58617483

IUPAC(3S)-4-methyl-3-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]-1-morpholin-4-ylpentan-1-one
SMILESCC(C)[C@H](CC(=O)N1CCOCC1)Nc1nccc(N(C)c2ccnc(-c3ccccc3)n2)n1
InChIInChI=1S/C25H31N7O2/c1-18(2)20(17-23(33)32-13-15-34-16-14-32)28-25-27-12-10-22(30-25)31(3)21-9-11-26-24(29-21)19-7-5-4-6-8-19/h4-12,18,20H,13-17H2,1-3H3,(H,27,28,30)/t20-/m0/s1
InChIKeyDEUSYIGQYFEADP-FQEVSTJZSA-N
MW461.57 g/mol
LogP3.39
Rot. Bonds8

About (3S)-4-methyl-3-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]-1-morpholin-4-ylpentan-1-one

(3S)-4-methyl-3-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]-1-morpholin-4-ylpentan-1-one (PubChem CID 58617483) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is (3S)-4-methyl-3-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]-1-morpholin-4-ylpentan-1-one.

Molecular Properties

Compound Name(3S)-4-methyl-3-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]-1-morpholin-4-ylpentan-1-one
PubChem CID58617483
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name(3S)-4-methyl-3-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]-1-morpholin-4-ylpentan-1-one
SMILESCC(C)[C@H](CC(=O)N1CCOCC1)Nc1nccc(N(C)c2ccnc(-c3ccccc3)n2)n1
InChIInChI=1S/C25H31N7O2/c1-18(2)20(17-23(33)32-13-15-34-16-14-32)28-25-27-12-10-22(30-25)31(3)21-9-11-26-24(29-21)19-7-5-4-6-8-19/h4-12,18,20H,13-17H2,1-3H3,(H,27,28,30)/t20-/m0/s1
InChIKeyDEUSYIGQYFEADP-FQEVSTJZSA-N
XLogP3.39
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-methyl-3-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]-1-morpholin-4-ylpentan-1-one?
The IUPAC name of (3S)-4-methyl-3-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]-1-morpholin-4-ylpentan-1-one (CID 58617483) is (3S)-4-methyl-3-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]-1-morpholin-4-ylpentan-1-one.
What is the SMILES notation for (3S)-4-methyl-3-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]-1-morpholin-4-ylpentan-1-one?
The canonical SMILES for (3S)-4-methyl-3-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]-1-morpholin-4-ylpentan-1-one is CC(C)[C@H](CC(=O)N1CCOCC1)Nc1nccc(N(C)c2ccnc(-c3ccccc3)n2)n1.
What is the InChIKey of (3S)-4-methyl-3-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]-1-morpholin-4-ylpentan-1-one?
The InChIKey is DEUSYIGQYFEADP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-18(2)20(17-23(33)32-13-15-34-16-14-32)28-25-27-12-10-22(30-25)31(3)21-9-11-26-24(29-21)19-7-5-4-6-8-19/h4-12,18,20H,13-17H2,1-3H3,(H,27,28,30)/t20-/m0/s1.
What are the key properties of (3S)-4-methyl-3-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]-1-morpholin-4-ylpentan-1-one?
(3S)-4-methyl-3-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]-1-morpholin-4-ylpentan-1-one has a molecular weight of 461.57 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-3-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]-1-morpholin-4-ylpentan-1-one is sourced from PubChem (CID 58617483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).