4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide

C35H35N7O2 — CID 44532689

IUPAC4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide
SMILESO=C(NCCN1CCC(c2ccncc2)CC1)c1ccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C35H35N7O2/c43-34(37-22-25-42-23-17-27(18-24-42)26-14-19-36-20-15-26)28-6-8-30(9-7-28)40-35-38-21-16-33(41-35)39-29-10-12-32(13-11-29)44-31-4-2-1-3-5-31/h1-16,19-21,27H,17-18,22-25H2,(H,37,43)(H2,38,39,40,41)
InChIKeyDNFFEPBRCVRCNW-UHFFFAOYSA-N
MW585.71 g/mol
LogP6.76
Rot. Bonds11

About 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide

4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide (PubChem CID 44532689) has the molecular formula C35H35N7O2 and a molecular weight of 585.71 g/mol. Its IUPAC name is 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide
PubChem CID44532689
Molecular FormulaC35H35N7O2
Molecular Weight585.71 g/mol
Exact Mass585.29
IUPAC Name4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide
SMILESO=C(NCCN1CCC(c2ccncc2)CC1)c1ccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C35H35N7O2/c43-34(37-22-25-42-23-17-27(18-24-42)26-14-19-36-20-15-26)28-6-8-30(9-7-28)40-35-38-21-16-33(41-35)39-29-10-12-32(13-11-29)44-31-4-2-1-3-5-31/h1-16,19-21,27H,17-18,22-25H2,(H,37,43)(H2,38,39,40,41)
InChIKeyDNFFEPBRCVRCNW-UHFFFAOYSA-N
XLogP6.76
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide?
The IUPAC name of 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide (CID 44532689) is 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide?
The canonical SMILES for 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide is O=C(NCCN1CCC(c2ccncc2)CC1)c1ccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide?
The InChIKey is DNFFEPBRCVRCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O2/c43-34(37-22-25-42-23-17-27(18-24-42)26-14-19-36-20-15-26)28-6-8-30(9-7-28)40-35-38-21-16-33(41-35)39-29-10-12-32(13-11-29)44-31-4-2-1-3-5-31/h1-16,19-21,27H,17-18,22-25H2,(H,37,43)(H2,38,39,40,41).
What are the key properties of 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide?
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide has a molecular weight of 585.71 g/mol, XLogP of 6.76, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 44532689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).