N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-phenyloxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]methanesulfonamide

C30H42N6O4S — CID 134408147

IUPACN-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-phenyloxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]methanesulfonamide
SMILESCc1c(NC[C@@H]2CCC[C@H](c3ccccc3)O2)ncnc1C(=O)N1CCC(N2CC=C(N(C)S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C30H42N6O4S/c1-22-28(32-21-33-29(22)31-20-26-10-7-11-27(40-26)23-8-5-4-6-9-23)30(37)36-18-14-25(15-19-36)35-16-12-24(13-17-35)34(2)41(3,38)39/h4-6,8-9,12,21,25-27H,7,10-11,13-20H2,1-3H3,(H,31,32,33)/t26-,27+/m0/s1
InChIKeyFJJZMYBAERZCPE-RRPNLBNLSA-N
MW582.77 g/mol
LogP3.59
Rot. Bonds8

About N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-phenyloxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]methanesulfonamide

N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-phenyloxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]methanesulfonamide (PubChem CID 134408147) has the molecular formula C30H42N6O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-phenyloxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-phenyloxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]methanesulfonamide
PubChem CID134408147
Molecular FormulaC30H42N6O4S
Molecular Weight582.77 g/mol
Exact Mass582.30
IUPAC NameN-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-phenyloxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]methanesulfonamide
SMILESCc1c(NC[C@@H]2CCC[C@H](c3ccccc3)O2)ncnc1C(=O)N1CCC(N2CC=C(N(C)S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C30H42N6O4S/c1-22-28(32-21-33-29(22)31-20-26-10-7-11-27(40-26)23-8-5-4-6-9-23)30(37)36-18-14-25(15-19-36)35-16-12-24(13-17-35)34(2)41(3,38)39/h4-6,8-9,12,21,25-27H,7,10-11,13-20H2,1-3H3,(H,31,32,33)/t26-,27+/m0/s1
InChIKeyFJJZMYBAERZCPE-RRPNLBNLSA-N
XLogP3.59
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.77
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-phenyloxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]methanesulfonamide with MolForge

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Related Compounds

N-[1-[1-[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 68515607
N-methyl-N-[1-[1-[5-methyl-6-[[(2R,5R)-5-[3-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
CID 118258543
[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 71502898
1-[5-methyl-6-[[(6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-one
CID 90352695
ethyl 5-methyl-6-[(6-phenyloxan-2-yl)methylamino]pyrimidine-4-carboxylate
CID 76669316
(4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 139546882
5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
CID 68502402
methanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen
CID 145225852
N-[1-[1-[6-[[5-(4-chlorophenyl)oxolan-2-yl]methylamino]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 77453678
N-[1-[1-[6-[2-[6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 58035035
N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 123229688
5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
CID 68514829

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-phenyloxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]methanesulfonamide?
The IUPAC name of N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-phenyloxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]methanesulfonamide (CID 134408147) is N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-phenyloxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-phenyloxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-phenyloxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]methanesulfonamide is Cc1c(NC[C@@H]2CCC[C@H](c3ccccc3)O2)ncnc1C(=O)N1CCC(N2CC=C(N(C)S(C)(=O)=O)CC2)CC1.
What is the InChIKey of N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-phenyloxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]methanesulfonamide?
The InChIKey is FJJZMYBAERZCPE-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H42N6O4S/c1-22-28(32-21-33-29(22)31-20-26-10-7-11-27(40-26)23-8-5-4-6-9-23)30(37)36-18-14-25(15-19-36)35-16-12-24(13-17-35)34(2)41(3,38)39/h4-6,8-9,12,21,25-27H,7,10-11,13-20H2,1-3H3,(H,31,32,33)/t26-,27+/m0/s1.
What are the key properties of N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-phenyloxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]methanesulfonamide?
N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-phenyloxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]methanesulfonamide has a molecular weight of 582.77 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-phenyloxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]methanesulfonamide is sourced from PubChem (CID 134408147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).