N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide

C25H22N6O2 — CID 66769733

IUPACN-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide
SMILESCC=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(Oc4ccccc4)cc3)ncn2)n1
InChIInChI=1S/C25H22N6O2/c1-2-7-25(32)31-22-11-6-10-21(29-22)30-24-16-23(26-17-27-24)28-18-12-14-20(15-13-18)33-19-8-4-3-5-9-19/h2-17H,1H3,(H3,26,27,28,29,30,31,32)
InChIKeyZNQDLXSALJBFRZ-UHFFFAOYSA-N
MW438.49 g/mol
LogP5.67
Rot. Bonds8

About N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide

N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide (PubChem CID 66769733) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide.

Molecular Properties

Compound NameN-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide
PubChem CID66769733
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC NameN-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide
SMILESCC=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(Oc4ccccc4)cc3)ncn2)n1
InChIInChI=1S/C25H22N6O2/c1-2-7-25(32)31-22-11-6-10-21(29-22)30-24-16-23(26-17-27-24)28-18-12-14-20(15-13-18)33-19-8-4-3-5-9-19/h2-17H,1H3,(H3,26,27,28,29,30,31,32)
InChIKeyZNQDLXSALJBFRZ-UHFFFAOYSA-N
XLogP5.67
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]pent-2-enamide
CID 123310278
4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 112863830
4-[methyl(2-propoxyethyl)amino]-N-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
CID 91235672
4-N-(6-amino-2-pyridinyl)-6-N-(3-phenoxyphenyl)pyrimidine-4,6-diamine
CID 58442794
N-(4-phenoxyphenyl)-6-phenylpyrimidin-4-amine
CID 117089637
N-[4-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866239
6-bromo-N-(4-phenoxyphenyl)pyridin-2-amine
CID 63960879
(E)-N-[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]but-2-enamide
CID 71092778
tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate
CID 70843625
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
CID 122316291
1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866236
1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905673

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide?
The IUPAC name of N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide (CID 66769733) is N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide.
What is the SMILES notation for N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide?
The canonical SMILES for N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide is CC=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(Oc4ccccc4)cc3)ncn2)n1.
What is the InChIKey of N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide?
The InChIKey is ZNQDLXSALJBFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c1-2-7-25(32)31-22-11-6-10-21(29-22)30-24-16-23(26-17-27-24)28-18-12-14-20(15-13-18)33-19-8-4-3-5-9-19/h2-17H,1H3,(H3,26,27,28,29,30,31,32).
What are the key properties of N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide?
N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide has a molecular weight of 438.49 g/mol, XLogP of 5.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide is sourced from PubChem (CID 66769733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).