N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide

C29H43N5O3S — CID 159351532

IUPACN-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCN(C1CCN(C2CCN(C(=O)c3cc(CCc4ccc(C(C)(C)C)cc4)ncn3)CC2)CC1)S(C)(=O)=O
InChIInChI=1S/C29H43N5O3S/c1-29(2,3)23-9-6-22(7-10-23)8-11-24-20-27(31-21-30-24)28(35)34-18-14-26(15-19-34)33-16-12-25(13-17-33)32(4)38(5,36)37/h6-7,9-10,20-21,25-26H,8,11-19H2,1-5H3
InChIKeyBYRPZWUVSZAOFT-UHFFFAOYSA-N
MW541.76 g/mol
LogP3.52
Rot. Bonds7

About N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide

N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide (PubChem CID 159351532) has the molecular formula C29H43N5O3S and a molecular weight of 541.76 g/mol. Its IUPAC name is N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
PubChem CID159351532
Molecular FormulaC29H43N5O3S
Molecular Weight541.76 g/mol
Exact Mass541.31
IUPAC NameN-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCN(C1CCN(C2CCN(C(=O)c3cc(CCc4ccc(C(C)(C)C)cc4)ncn3)CC2)CC1)S(C)(=O)=O
InChIInChI=1S/C29H43N5O3S/c1-29(2,3)23-9-6-22(7-10-23)8-11-24-20-27(31-21-30-24)28(35)34-18-14-26(15-19-34)33-16-12-25(13-17-33)32(4)38(5,36)37/h6-7,9-10,20-21,25-26H,8,11-19H2,1-5H3
InChIKeyBYRPZWUVSZAOFT-UHFFFAOYSA-N
XLogP3.52
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.76
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide (CID 159351532) is N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide is CN(C1CCN(C2CCN(C(=O)c3cc(CCc4ccc(C(C)(C)C)cc4)ncn3)CC2)CC1)S(C)(=O)=O.
What is the InChIKey of N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
The InChIKey is BYRPZWUVSZAOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O3S/c1-29(2,3)23-9-6-22(7-10-23)8-11-24-20-27(31-21-30-24)28(35)34-18-14-26(15-19-34)33-16-12-25(13-17-33)32(4)38(5,36)37/h6-7,9-10,20-21,25-26H,8,11-19H2,1-5H3.
What are the key properties of N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide has a molecular weight of 541.76 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 159351532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).