N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide

C33H48N6O3S — CID 123229688

IUPACN-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCN(C1CCN(C2CCN(C(=O)c3ncnc(NCC4CCCC(c5ccccc5)C4)c3C3CC3)CC2)CC1)S(C)(=O)=O
InChIInChI=1S/C33H48N6O3S/c1-37(43(2,41)42)28-13-17-38(18-14-28)29-15-19-39(20-16-29)33(40)31-30(26-11-12-26)32(36-23-35-31)34-22-24-7-6-10-27(21-24)25-8-4-3-5-9-25/h3-5,8-9,23-24,26-29H,6-7,10-22H2,1-2H3,(H,34,35,36)
InChIKeyHUZOVWOYGMNHJN-UHFFFAOYSA-N
MW608.85 g/mol
LogP4.70
Rot. Bonds9

About N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide

N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide (PubChem CID 123229688) has the molecular formula C33H48N6O3S and a molecular weight of 608.85 g/mol. Its IUPAC name is N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
PubChem CID123229688
Molecular FormulaC33H48N6O3S
Molecular Weight608.85 g/mol
Exact Mass608.35
IUPAC NameN-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCN(C1CCN(C2CCN(C(=O)c3ncnc(NCC4CCCC(c5ccccc5)C4)c3C3CC3)CC2)CC1)S(C)(=O)=O
InChIInChI=1S/C33H48N6O3S/c1-37(43(2,41)42)28-13-17-38(18-14-28)29-15-19-39(20-16-29)33(40)31-30(26-11-12-26)32(36-23-35-31)34-22-24-7-6-10-27(21-24)25-8-4-3-5-9-25/h3-5,8-9,23-24,26-29H,6-7,10-22H2,1-2H3,(H,34,35,36)
InChIKeyHUZOVWOYGMNHJN-UHFFFAOYSA-N
XLogP4.70
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.85
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide (CID 123229688) is N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide is CN(C1CCN(C2CCN(C(=O)c3ncnc(NCC4CCCC(c5ccccc5)C4)c3C3CC3)CC2)CC1)S(C)(=O)=O.
What is the InChIKey of N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
The InChIKey is HUZOVWOYGMNHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N6O3S/c1-37(43(2,41)42)28-13-17-38(18-14-28)29-15-19-39(20-16-29)33(40)31-30(26-11-12-26)32(36-23-35-31)34-22-24-7-6-10-27(21-24)25-8-4-3-5-9-25/h3-5,8-9,23-24,26-29H,6-7,10-22H2,1-2H3,(H,34,35,36).
What are the key properties of N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide has a molecular weight of 608.85 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 123229688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).