N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C23H22Cl2N6O4 — CID 118029325

IUPACN-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
InChIInChI=1S/C23H22Cl2N6O4/c1-5-19(32)29-14-9-7-6-8-13(14)28-17-11-18(27-12-26-17)31(2)23(33)30-22-20(24)15(34-3)10-16(35-4)21(22)25/h5-12H,1H2,2-4H3,(H,29,32)(H,30,33)(H,26,27,28)
InChIKeySNAPABPRVHZAGB-UHFFFAOYSA-N
MW517.37 g/mol
LogP5.34
Rot. Bonds8

About N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 118029325) has the molecular formula C23H22Cl2N6O4 and a molecular weight of 517.37 g/mol. Its IUPAC name is N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID118029325
Molecular FormulaC23H22Cl2N6O4
Molecular Weight517.37 g/mol
Exact Mass516.11
IUPAC NameN-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
InChIInChI=1S/C23H22Cl2N6O4/c1-5-19(32)29-14-9-7-6-8-13(14)28-17-11-18(27-12-26-17)31(2)23(33)30-22-20(24)15(34-3)10-16(35-4)21(22)25/h5-12H,1H2,2-4H3,(H,29,32)(H,30,33)(H,26,27,28)
InChIKeySNAPABPRVHZAGB-UHFFFAOYSA-N
XLogP5.34
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.37
LogP ≤ 55.34
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

N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide
CID 118025209
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]but-2-ynamide
CID 118029145
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 118029214
N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-propylpyrazol-4-yl]prop-2-enamide
CID 122604133
N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide
CID 163582320
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-6-(prop-2-enylamino)anilino]pyrimidin-4-yl]-1-methylurea
CID 137380916
N-[1-(cyclopropylmethyl)-3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]pyrazol-4-yl]prop-2-enamide
CID 122604149
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-[3-(dimethylamino)propyl]phenyl]acetamide
CID 144831723
N-[2-[[6-[cyclopropyl-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl]amino]pyrimidin-4-yl]amino]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 141498142
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-methylurea
CID 87752689
N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 160661175
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane
CID 166113033

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 118029325) is N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.
What is the InChIKey of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is SNAPABPRVHZAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6O4/c1-5-19(32)29-14-9-7-6-8-13(14)28-17-11-18(27-12-26-17)31(2)23(33)30-22-20(24)15(34-3)10-16(35-4)21(22)25/h5-12H,1H2,2-4H3,(H,29,32)(H,30,33)(H,26,27,28).
What are the key properties of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 517.37 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118029325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).