N-[1-[1-[5-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide

C29H44N6O3S — CID 90970949

IUPACN-[1-[1-[5-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide
SMILESCc1c(NCc2ccc(C(C)C)cc2)ncnc1C(=O)N1CCC(N2CCC(NS(=O)(=O)C(C)C)CC2)CC1
InChIInChI=1S/C29H44N6O3S/c1-20(2)24-8-6-23(7-9-24)18-30-28-22(5)27(31-19-32-28)29(36)35-16-12-26(13-17-35)34-14-10-25(11-15-34)33-39(37,38)21(3)4/h6-9,19-21,25-26,33H,10-18H2,1-5H3,(H,30,31,32)
InChIKeyCESKCUYXNVWVAX-UHFFFAOYSA-N
MW556.78 g/mol
LogP3.92
Rot. Bonds9

About N-[1-[1-[5-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide

N-[1-[1-[5-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide (PubChem CID 90970949) has the molecular formula C29H44N6O3S and a molecular weight of 556.78 g/mol. Its IUPAC name is N-[1-[1-[5-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[1-[5-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide
PubChem CID90970949
Molecular FormulaC29H44N6O3S
Molecular Weight556.78 g/mol
Exact Mass556.32
IUPAC NameN-[1-[1-[5-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide
SMILESCc1c(NCc2ccc(C(C)C)cc2)ncnc1C(=O)N1CCC(N2CCC(NS(=O)(=O)C(C)C)CC2)CC1
InChIInChI=1S/C29H44N6O3S/c1-20(2)24-8-6-23(7-9-24)18-30-28-22(5)27(31-19-32-28)29(36)35-16-12-26(13-17-35)34-14-10-25(11-15-34)33-39(37,38)21(3)4/h6-9,19-21,25-26,33H,10-18H2,1-5H3,(H,30,31,32)
InChIKeyCESKCUYXNVWVAX-UHFFFAOYSA-N
XLogP3.92
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.78
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[5-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide?
The IUPAC name of N-[1-[1-[5-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide (CID 90970949) is N-[1-[1-[5-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[1-[1-[5-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide?
The canonical SMILES for N-[1-[1-[5-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide is Cc1c(NCc2ccc(C(C)C)cc2)ncnc1C(=O)N1CCC(N2CCC(NS(=O)(=O)C(C)C)CC2)CC1.
What is the InChIKey of N-[1-[1-[5-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide?
The InChIKey is CESKCUYXNVWVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O3S/c1-20(2)24-8-6-23(7-9-24)18-30-28-22(5)27(31-19-32-28)29(36)35-16-12-26(13-17-35)34-14-10-25(11-15-34)33-39(37,38)21(3)4/h6-9,19-21,25-26,33H,10-18H2,1-5H3,(H,30,31,32).
What are the key properties of N-[1-[1-[5-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide?
N-[1-[1-[5-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide has a molecular weight of 556.78 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[5-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide is sourced from PubChem (CID 90970949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).