6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C26H31ClN6O4S — CID 129048547

IUPAC6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCNC(=O)N1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2C1
InChIInChI=1S/C26H31ClN6O4S/c1-5-28-26(34)33-11-10-17-12-21(22(37-4)13-18(17)15-33)31-25-29-14-19(27)24(32-25)30-20-8-6-7-9-23(20)38(35,36)16(2)3/h6-9,12-14,16H,5,10-11,15H2,1-4H3,(H,28,34)(H2,29,30,31,32)
InChIKeyBKHPDBWZFWUODJ-UHFFFAOYSA-N
MW559.09 g/mol
LogP4.90
Rot. Bonds8

About 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 129048547) has the molecular formula C26H31ClN6O4S and a molecular weight of 559.09 g/mol. Its IUPAC name is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID129048547
Molecular FormulaC26H31ClN6O4S
Molecular Weight559.09 g/mol
Exact Mass558.18
IUPAC Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCNC(=O)N1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2C1
InChIInChI=1S/C26H31ClN6O4S/c1-5-28-26(34)33-11-10-17-12-21(22(37-4)13-18(17)15-33)31-25-29-14-19(27)24(32-25)30-20-8-6-7-9-23(20)38(35,36)16(2)3/h6-9,12-14,16H,5,10-11,15H2,1-4H3,(H,28,34)(H2,29,30,31,32)
InChIKeyBKHPDBWZFWUODJ-UHFFFAOYSA-N
XLogP4.90
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.09
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 129048547) is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCNC(=O)N1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2C1.
What is the InChIKey of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is BKHPDBWZFWUODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O4S/c1-5-28-26(34)33-11-10-17-12-21(22(37-4)13-18(17)15-33)31-25-29-14-19(27)24(32-25)30-20-8-6-7-9-23(20)38(35,36)16(2)3/h6-9,12-14,16H,5,10-11,15H2,1-4H3,(H,28,34)(H2,29,30,31,32).
What are the key properties of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 559.09 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 129048547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).