N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide

C21H21ClFN7O — CID 66769530

IUPACN-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1ncccc1Nc1cc(Nc2ccc(F)c(Cl)c2)ncn1
InChIInChI=1S/C21H21ClFN7O/c1-30(2)10-4-6-20(31)29-21-17(5-3-9-24-21)28-19-12-18(25-13-26-19)27-14-7-8-16(23)15(22)11-14/h3-9,11-13H,10H2,1-2H3,(H,24,29,31)(H2,25,26,27,28)
InChIKeyQHMJPWXBCYQYLW-UHFFFAOYSA-N
MW441.90 g/mol
LogP4.21
Rot. Bonds8

About N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide

N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide (PubChem CID 66769530) has the molecular formula C21H21ClFN7O and a molecular weight of 441.90 g/mol. Its IUPAC name is N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound NameN-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide
PubChem CID66769530
Molecular FormulaC21H21ClFN7O
Molecular Weight441.90 g/mol
Exact Mass441.15
IUPAC NameN-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1ncccc1Nc1cc(Nc2ccc(F)c(Cl)c2)ncn1
InChIInChI=1S/C21H21ClFN7O/c1-30(2)10-4-6-20(31)29-21-17(5-3-9-24-21)28-19-12-18(25-13-26-19)27-14-7-8-16(23)15(22)11-14/h3-9,11-13H,10H2,1-2H3,(H,24,29,31)(H2,25,26,27,28)
InChIKeyQHMJPWXBCYQYLW-UHFFFAOYSA-N
XLogP4.21
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide with MolForge

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Related Compounds

(E)-N-[4-(3-chloro-4-fluoroanilino)-5-methylquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 156889672
(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 42602132
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 23159418
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205525
N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 68564223
N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123426498
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(1-methoxypropan-2-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 129239937
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(2S)-1-methoxypropan-2-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 118900306
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 118900255
N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide
CID 78110585
1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974
(E)-N-[4-(3-chloro-4-fluoroanilino)-6-[(3R)-oxolan-3-yl]oxyquinazolin-7-yl]-4-(dimethylamino)but-2-enamide
CID 162657752

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide (CID 66769530) is N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide is CN(C)CC=CC(=O)Nc1ncccc1Nc1cc(Nc2ccc(F)c(Cl)c2)ncn1.
What is the InChIKey of N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is QHMJPWXBCYQYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN7O/c1-30(2)10-4-6-20(31)29-21-17(5-3-9-24-21)28-19-12-18(25-13-26-19)27-14-7-8-16(23)15(22)11-14/h3-9,11-13H,10H2,1-2H3,(H,24,29,31)(H2,25,26,27,28).
What are the key properties of N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide?
N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 441.90 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 66769530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).