1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide

C23H25ClN6O3S — CID 118722215

IUPAC1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)C3(N)CC3)c2)ncc1Cl
InChIInChI=1S/C23H25ClN6O3S/c1-14(2)34(32,33)19-9-4-3-8-18(19)29-20-17(24)13-26-22(30-20)28-16-7-5-6-15(12-16)27-21(31)23(25)10-11-23/h3-9,12-14H,10-11,25H2,1-2H3,(H,27,31)(H2,26,28,29,30)
InChIKeyOMQJQXGWKUBIPW-UHFFFAOYSA-N
MW501.01 g/mol
LogP4.23
Rot. Bonds8

About 1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide

1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide (PubChem CID 118722215) has the molecular formula C23H25ClN6O3S and a molecular weight of 501.01 g/mol. Its IUPAC name is 1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
PubChem CID118722215
Molecular FormulaC23H25ClN6O3S
Molecular Weight501.01 g/mol
Exact Mass500.14
IUPAC Name1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)C3(N)CC3)c2)ncc1Cl
InChIInChI=1S/C23H25ClN6O3S/c1-14(2)34(32,33)19-9-4-3-8-18(19)29-20-17(24)13-26-22(30-20)28-16-7-5-6-15(12-16)27-21(31)23(25)10-11-23/h3-9,12-14H,10-11,25H2,1-2H3,(H,27,31)(H2,26,28,29,30)
InChIKeyOMQJQXGWKUBIPW-UHFFFAOYSA-N
XLogP4.23
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide (CID 118722215) is 1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)C3(N)CC3)c2)ncc1Cl.
What is the InChIKey of 1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide?
The InChIKey is OMQJQXGWKUBIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O3S/c1-14(2)34(32,33)19-9-4-3-8-18(19)29-20-17(24)13-26-22(30-20)28-16-7-5-6-15(12-16)27-21(31)23(25)10-11-23/h3-9,12-14H,10-11,25H2,1-2H3,(H,27,31)(H2,26,28,29,30).
What are the key properties of 1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide?
1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide has a molecular weight of 501.01 g/mol, XLogP of 4.23, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 118722215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).