5-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide

C32H33N7O3S — CID 118426121

IUPAC5-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide
SMILESCCc1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(N)cn3)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C32H33N7O3S/c1-2-21-18-35-32(37-24-10-8-9-23(17-24)36-31(40)28-16-15-22(33)19-34-28)38-30(21)27-20-39(29-14-7-6-13-26(27)29)43(41,42)25-11-4-3-5-12-25/h3-7,11-16,18-20,23-24H,2,8-10,17,33H2,1H3,(H,36,40)(H,35,37,38)/t23-,24+/m0/s1
InChIKeyBYIKSYHNEARMBO-BJKOFHAPSA-N
MW595.73 g/mol
LogP5.03
Rot. Bonds8

About 5-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide

5-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide (PubChem CID 118426121) has the molecular formula C32H33N7O3S and a molecular weight of 595.73 g/mol. Its IUPAC name is 5-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide
PubChem CID118426121
Molecular FormulaC32H33N7O3S
Molecular Weight595.73 g/mol
Exact Mass595.24
IUPAC Name5-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide
SMILESCCc1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(N)cn3)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C32H33N7O3S/c1-2-21-18-35-32(37-24-10-8-9-23(17-24)36-31(40)28-16-15-22(33)19-34-28)38-30(21)27-20-39(29-14-7-6-13-26(27)29)43(41,42)25-11-4-3-5-12-25/h3-7,11-16,18-20,23-24H,2,8-10,17,33H2,1H3,(H,36,40)(H,35,37,38)/t23-,24+/m0/s1
InChIKeyBYIKSYHNEARMBO-BJKOFHAPSA-N
XLogP5.03
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide?
The IUPAC name of 5-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide (CID 118426121) is 5-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide?
The canonical SMILES for 5-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide is CCc1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(N)cn3)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 5-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide?
The InChIKey is BYIKSYHNEARMBO-BJKOFHAPSA-N. The full InChI is InChI=1S/C32H33N7O3S/c1-2-21-18-35-32(37-24-10-8-9-23(17-24)36-31(40)28-16-15-22(33)19-34-28)38-30(21)27-20-39(29-14-7-6-13-26(27)29)43(41,42)25-11-4-3-5-12-25/h3-7,11-16,18-20,23-24H,2,8-10,17,33H2,1H3,(H,36,40)(H,35,37,38)/t23-,24+/m0/s1.
What are the key properties of 5-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide?
5-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide has a molecular weight of 595.73 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 118426121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).