1-[4-[ethenyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]-3-methylphenyl]-2-phenylethanone

C29H28N4O — CID 142035775

IUPAC1-[4-[ethenyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]-3-methylphenyl]-2-phenylethanone
SMILESC=CN(c1ccnc(N[C@@H](C)c2ccccc2)n1)c1ccc(C(=O)Cc2ccccc2)cc1C
InChIInChI=1S/C29H28N4O/c1-4-33(28-17-18-30-29(32-28)31-22(3)24-13-9-6-10-14-24)26-16-15-25(19-21(26)2)27(34)20-23-11-7-5-8-12-23/h4-19,22H,1,20H2,2-3H3,(H,30,31,32)/t22-/m0/s1
InChIKeyMNWIGOCOMLUTDF-QFIPXVFZSA-N
MW448.57 g/mol
LogP6.67
Rot. Bonds9

About 1-[4-[ethenyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]-3-methylphenyl]-2-phenylethanone

1-[4-[ethenyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]-3-methylphenyl]-2-phenylethanone (PubChem CID 142035775) has the molecular formula C29H28N4O and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[4-[ethenyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]-3-methylphenyl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[ethenyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]-3-methylphenyl]-2-phenylethanone
PubChem CID142035775
Molecular FormulaC29H28N4O
Molecular Weight448.57 g/mol
Exact Mass448.23
IUPAC Name1-[4-[ethenyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]-3-methylphenyl]-2-phenylethanone
SMILESC=CN(c1ccnc(N[C@@H](C)c2ccccc2)n1)c1ccc(C(=O)Cc2ccccc2)cc1C
InChIInChI=1S/C29H28N4O/c1-4-33(28-17-18-30-29(32-28)31-22(3)24-13-9-6-10-14-24)26-16-15-25(19-21(26)2)27(34)20-23-11-7-5-8-12-23/h4-19,22H,1,20H2,2-3H3,(H,30,31,32)/t22-/m0/s1
InChIKeyMNWIGOCOMLUTDF-QFIPXVFZSA-N
XLogP6.67
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethenyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]-3-methylphenyl]-2-phenylethanone?
The IUPAC name of 1-[4-[ethenyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]-3-methylphenyl]-2-phenylethanone (CID 142035775) is 1-[4-[ethenyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]-3-methylphenyl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[ethenyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]-3-methylphenyl]-2-phenylethanone?
The canonical SMILES for 1-[4-[ethenyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]-3-methylphenyl]-2-phenylethanone is C=CN(c1ccnc(N[C@@H](C)c2ccccc2)n1)c1ccc(C(=O)Cc2ccccc2)cc1C.
What is the InChIKey of 1-[4-[ethenyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]-3-methylphenyl]-2-phenylethanone?
The InChIKey is MNWIGOCOMLUTDF-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H28N4O/c1-4-33(28-17-18-30-29(32-28)31-22(3)24-13-9-6-10-14-24)26-16-15-25(19-21(26)2)27(34)20-23-11-7-5-8-12-23/h4-19,22H,1,20H2,2-3H3,(H,30,31,32)/t22-/m0/s1.
What are the key properties of 1-[4-[ethenyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]-3-methylphenyl]-2-phenylethanone?
1-[4-[ethenyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]-3-methylphenyl]-2-phenylethanone has a molecular weight of 448.57 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethenyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]-3-methylphenyl]-2-phenylethanone is sourced from PubChem (CID 142035775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).