N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylamino]pyrimidin-2-yl]oxyethyl]benzenesulfonamide

C30H40N6O4S — CID 46207189

IUPACN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylamino]pyrimidin-2-yl]oxyethyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(CCOc2nccc(NCCC3CCN(c4ccncc4)CC3)n2)C2CC2)c(C)c1
InChIInChI=1S/C30H40N6O4S/c1-22-20-27(39-3)21-23(2)29(22)41(37,38)36(26-4-5-26)18-19-40-30-33-15-9-28(34-30)32-14-6-24-10-16-35(17-11-24)25-7-12-31-13-8-25/h7-9,12-13,15,20-21,24,26H,4-6,10-11,14,16-19H2,1-3H3,(H,32,33,34)
InChIKeyKFQOGKAITTXWEI-UHFFFAOYSA-N
MW580.76 g/mol
LogP4.45
Rot. Bonds13

About N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylamino]pyrimidin-2-yl]oxyethyl]benzenesulfonamide

N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylamino]pyrimidin-2-yl]oxyethyl]benzenesulfonamide (PubChem CID 46207189) has the molecular formula C30H40N6O4S and a molecular weight of 580.76 g/mol. Its IUPAC name is N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylamino]pyrimidin-2-yl]oxyethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylamino]pyrimidin-2-yl]oxyethyl]benzenesulfonamide
PubChem CID46207189
Molecular FormulaC30H40N6O4S
Molecular Weight580.76 g/mol
Exact Mass580.28
IUPAC NameN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylamino]pyrimidin-2-yl]oxyethyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(CCOc2nccc(NCCC3CCN(c4ccncc4)CC3)n2)C2CC2)c(C)c1
InChIInChI=1S/C30H40N6O4S/c1-22-20-27(39-3)21-23(2)29(22)41(37,38)36(26-4-5-26)18-19-40-30-33-15-9-28(34-30)32-14-6-24-10-16-35(17-11-24)25-7-12-31-13-8-25/h7-9,12-13,15,20-21,24,26H,4-6,10-11,14,16-19H2,1-3H3,(H,32,33,34)
InChIKeyKFQOGKAITTXWEI-UHFFFAOYSA-N
XLogP4.45
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.76
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylamino]pyrimidin-2-yl]oxyethyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylamino]pyrimidin-2-yl]oxyethyl]benzenesulfonamide (CID 46207189) is N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylamino]pyrimidin-2-yl]oxyethyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylamino]pyrimidin-2-yl]oxyethyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylamino]pyrimidin-2-yl]oxyethyl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(CCOc2nccc(NCCC3CCN(c4ccncc4)CC3)n2)C2CC2)c(C)c1.
What is the InChIKey of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylamino]pyrimidin-2-yl]oxyethyl]benzenesulfonamide?
The InChIKey is KFQOGKAITTXWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O4S/c1-22-20-27(39-3)21-23(2)29(22)41(37,38)36(26-4-5-26)18-19-40-30-33-15-9-28(34-30)32-14-6-24-10-16-35(17-11-24)25-7-12-31-13-8-25/h7-9,12-13,15,20-21,24,26H,4-6,10-11,14,16-19H2,1-3H3,(H,32,33,34).
What are the key properties of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylamino]pyrimidin-2-yl]oxyethyl]benzenesulfonamide?
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylamino]pyrimidin-2-yl]oxyethyl]benzenesulfonamide has a molecular weight of 580.76 g/mol, XLogP of 4.45, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylamino]pyrimidin-2-yl]oxyethyl]benzenesulfonamide is sourced from PubChem (CID 46207189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).