3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide

C35H35N7O2 — CID 44532686

IUPAC3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide
SMILESO=C(NCCN1CCC(c2ccncc2)CC1)c1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIInChI=1S/C35H35N7O2/c43-34(37-21-24-42-22-16-27(17-23-42)26-13-18-36-19-14-26)28-5-4-6-30(25-28)40-35-38-20-15-33(41-35)39-29-9-11-32(12-10-29)44-31-7-2-1-3-8-31/h1-15,18-20,25,27H,16-17,21-24H2,(H,37,43)(H2,38,39,40,41)
InChIKeyFBNCGOSCVOPMLW-UHFFFAOYSA-N
MW585.71 g/mol
LogP6.76
Rot. Bonds11

About 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide

3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide (PubChem CID 44532686) has the molecular formula C35H35N7O2 and a molecular weight of 585.71 g/mol. Its IUPAC name is 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide
PubChem CID44532686
Molecular FormulaC35H35N7O2
Molecular Weight585.71 g/mol
Exact Mass585.29
IUPAC Name3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide
SMILESO=C(NCCN1CCC(c2ccncc2)CC1)c1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIInChI=1S/C35H35N7O2/c43-34(37-21-24-42-22-16-27(17-23-42)26-13-18-36-19-14-26)28-5-4-6-30(25-28)40-35-38-20-15-33(41-35)39-29-9-11-32(12-10-29)44-31-7-2-1-3-8-31/h1-15,18-20,25,27H,16-17,21-24H2,(H,37,43)(H2,38,39,40,41)
InChIKeyFBNCGOSCVOPMLW-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 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide?
The IUPAC name of 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide (CID 44532686) is 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide?
The canonical SMILES for 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide is O=C(NCCN1CCC(c2ccncc2)CC1)c1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1.
What is the InChIKey of 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide?
The InChIKey is FBNCGOSCVOPMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O2/c43-34(37-21-24-42-22-16-27(17-23-42)26-13-18-36-19-14-26)28-5-4-6-30(25-28)40-35-38-20-15-33(41-35)39-29-9-11-32(12-10-29)44-31-7-2-1-3-8-31/h1-15,18-20,25,27H,16-17,21-24H2,(H,37,43)(H2,38,39,40,41).
What are the key properties of 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide?
3-[[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 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 44532686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).