N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide

C21H19ClFN5O3S — CID 42602536

IUPACN-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide
SMILESCS(=O)(=O)C1(C(=O)Nc2cccc(Nc3cc(Nc4ccc(F)c(Cl)c4)ncn3)c2)CC1
InChIInChI=1S/C21H19ClFN5O3S/c1-32(30,31)21(7-8-21)20(29)28-14-4-2-3-13(9-14)26-18-11-19(25-12-24-18)27-15-5-6-17(23)16(22)10-15/h2-6,9-12H,7-8H2,1H3,(H,28,29)(H2,24,25,26,27)
InChIKeyMVKZWUXHCMKUFZ-UHFFFAOYSA-N
MW475.93 g/mol
LogP4.27
Rot. Bonds7

About N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide

N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide (PubChem CID 42602536) has the molecular formula C21H19ClFN5O3S and a molecular weight of 475.93 g/mol. Its IUPAC name is N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide
PubChem CID42602536
Molecular FormulaC21H19ClFN5O3S
Molecular Weight475.93 g/mol
Exact Mass475.09
IUPAC NameN-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide
SMILESCS(=O)(=O)C1(C(=O)Nc2cccc(Nc3cc(Nc4ccc(F)c(Cl)c4)ncn3)c2)CC1
InChIInChI=1S/C21H19ClFN5O3S/c1-32(30,31)21(7-8-21)20(29)28-14-4-2-3-13(9-14)26-18-11-19(25-12-24-18)27-15-5-6-17(23)16(22)10-15/h2-6,9-12H,7-8H2,1H3,(H,28,29)(H2,24,25,26,27)
InChIKeyMVKZWUXHCMKUFZ-UHFFFAOYSA-N
XLogP4.27
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide
CID 42602539
1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974
N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865842
1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865975
N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-2-fluoro-5-nitrobenzamide
CID 42602382
(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide
CID 42602134
6-(3-chloro-4-fluoroanilino)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109358265
N-[3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866710
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
N-[3-[[6-(2,6-dichloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866731
4-N-(3-chloro-4-fluorophenyl)-6-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-4,6-diamine
CID 71013934
6-N-(3-chloro-4-fluorophenyl)-4-N-cyclopropylpyrimidine-4,6-diamine
CID 112854795

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide?
The IUPAC name of N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide (CID 42602536) is N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide is CS(=O)(=O)C1(C(=O)Nc2cccc(Nc3cc(Nc4ccc(F)c(Cl)c4)ncn3)c2)CC1.
What is the InChIKey of N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide?
The InChIKey is MVKZWUXHCMKUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O3S/c1-32(30,31)21(7-8-21)20(29)28-14-4-2-3-13(9-14)26-18-11-19(25-12-24-18)27-15-5-6-17(23)16(22)10-15/h2-6,9-12H,7-8H2,1H3,(H,28,29)(H2,24,25,26,27).
What are the key properties of N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide?
N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide has a molecular weight of 475.93 g/mol, XLogP of 4.27, 7 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]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 42602536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).