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

C28H29N7O2 — CID 123310278

IUPAC4-(dimethylamino)-N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]pent-2-enamide
SMILESCC(C=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(Oc4ccccc4)cc3)ncn2)n1)N(C)C
InChIInChI=1S/C28H29N7O2/c1-20(35(2)3)12-17-28(36)34-25-11-7-10-24(32-25)33-27-18-26(29-19-30-27)31-21-13-15-23(16-14-21)37-22-8-5-4-6-9-22/h4-20H,1-3H3,(H3,29,30,31,32,33,34,36)
InChIKeyNRRXZRNKFWONAD-UHFFFAOYSA-N
MW495.59 g/mol
LogP5.60
Rot. Bonds10

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

4-(dimethylamino)-N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]pent-2-enamide (PubChem CID 123310278) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]pent-2-enamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]pent-2-enamide
PubChem CID123310278
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name4-(dimethylamino)-N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]pent-2-enamide
SMILESCC(C=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(Oc4ccccc4)cc3)ncn2)n1)N(C)C
InChIInChI=1S/C28H29N7O2/c1-20(35(2)3)12-17-28(36)34-25-11-7-10-24(32-25)33-27-18-26(29-19-30-27)31-21-13-15-23(16-14-21)37-22-8-5-4-6-9-22/h4-20H,1-3H3,(H3,29,30,31,32,33,34,36)
InChIKeyNRRXZRNKFWONAD-UHFFFAOYSA-N
XLogP5.60
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide
CID 66769733
4-[methyl(2-propoxyethyl)amino]-N-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
CID 91235672
4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 112863830
4-N-(6-amino-2-pyridinyl)-6-N-(3-phenoxyphenyl)pyrimidine-4,6-diamine
CID 58442794
tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate
CID 70843625
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 155535959
N-(4-phenoxyphenyl)-6-phenylpyrimidin-4-amine
CID 117089637
N-[4-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866239
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
CID 122316291
6-bromo-N-(4-phenoxyphenyl)pyridin-2-amine
CID 63960879
2-N-methyl-4-N-(4-phenoxyphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 112902142
1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866236

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]pent-2-enamide?
The IUPAC name of 4-(dimethylamino)-N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]pent-2-enamide (CID 123310278) is 4-(dimethylamino)-N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]pent-2-enamide.
What is the SMILES notation for 4-(dimethylamino)-N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]pent-2-enamide?
The canonical SMILES for 4-(dimethylamino)-N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]pent-2-enamide is CC(C=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(Oc4ccccc4)cc3)ncn2)n1)N(C)C.
What is the InChIKey of 4-(dimethylamino)-N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]pent-2-enamide?
The InChIKey is NRRXZRNKFWONAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-20(35(2)3)12-17-28(36)34-25-11-7-10-24(32-25)33-27-18-26(29-19-30-27)31-21-13-15-23(16-14-21)37-22-8-5-4-6-9-22/h4-20H,1-3H3,(H3,29,30,31,32,33,34,36).
What are the key properties of 4-(dimethylamino)-N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]pent-2-enamide?
4-(dimethylamino)-N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]pent-2-enamide has a molecular weight of 495.59 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]pent-2-enamide is sourced from PubChem (CID 123310278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).