N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S,4S)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyrimidine-5-carboxamide

C34H48N6O3 — CID 176983443

IUPACN-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S,4S)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyrimidine-5-carboxamide
SMILESCc1c(C#N)ccc(OC2C(C)(C)C(NC(=O)c3cnc(N4CC[C@H](CN5CCC(O)CC5)[C@H](C)C4)nc3)C2(C)C)c1C
InChIInChI=1S/C34H48N6O3/c1-21-19-40(15-10-25(21)20-39-13-11-27(41)12-14-39)32-36-17-26(18-37-32)29(42)38-30-33(4,5)31(34(30,6)7)43-28-9-8-24(16-35)22(2)23(28)3/h8-9,17-18,21,25,27,30-31,41H,10-15,19-20H2,1-7H3,(H,38,42)/t21-,25-,30?,31?/m1/s1
InChIKeyRTBCHEBQZAVXFL-BMXIWZHQSA-N
MW588.80 g/mol
LogP4.50
Rot. Bonds7

About N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S,4S)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyrimidine-5-carboxamide

N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S,4S)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 176983443) has the molecular formula C34H48N6O3 and a molecular weight of 588.80 g/mol. Its IUPAC name is N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S,4S)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S,4S)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID176983443
Molecular FormulaC34H48N6O3
Molecular Weight588.80 g/mol
Exact Mass588.38
IUPAC NameN-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S,4S)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyrimidine-5-carboxamide
SMILESCc1c(C#N)ccc(OC2C(C)(C)C(NC(=O)c3cnc(N4CC[C@H](CN5CCC(O)CC5)[C@H](C)C4)nc3)C2(C)C)c1C
InChIInChI=1S/C34H48N6O3/c1-21-19-40(15-10-25(21)20-39-13-11-27(41)12-14-39)32-36-17-26(18-37-32)29(42)38-30-33(4,5)31(34(30,6)7)43-28-9-8-24(16-35)22(2)23(28)3/h8-9,17-18,21,25,27,30-31,41H,10-15,19-20H2,1-7H3,(H,38,42)/t21-,25-,30?,31?/m1/s1
InChIKeyRTBCHEBQZAVXFL-BMXIWZHQSA-N
XLogP4.50
TPSA114.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.80
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S,4S)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyrimidine-5-carboxamide with MolForge

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Related Compounds

N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3R,4R)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]benzamide
CID 176982883
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxamide
CID 176983003
N-[3-(4-ethynyl-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[7-(4-hydroxypiperidin-1-yl)-2-azaspiro[3.5]nonan-2-yl]pyrimidine-5-carboxamide
CID 176984277
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S)-3-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 176984035
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 176984238
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 134413961
N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 177123129
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-(2-hydroxyethoxymethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 176982435
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-piperazin-1-ylpyrimidine-5-carboxamide
CID 134414205
N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide
CID 176985420
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide
CID 176982752
2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3-methylpiperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
CID 176982918

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S,4S)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S,4S)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyrimidine-5-carboxamide (CID 176983443) is N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S,4S)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S,4S)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S,4S)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyrimidine-5-carboxamide is Cc1c(C#N)ccc(OC2C(C)(C)C(NC(=O)c3cnc(N4CC[C@H](CN5CCC(O)CC5)[C@H](C)C4)nc3)C2(C)C)c1C.
What is the InChIKey of N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S,4S)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is RTBCHEBQZAVXFL-BMXIWZHQSA-N. The full InChI is InChI=1S/C34H48N6O3/c1-21-19-40(15-10-25(21)20-39-13-11-27(41)12-14-39)32-36-17-26(18-37-32)29(42)38-30-33(4,5)31(34(30,6)7)43-28-9-8-24(16-35)22(2)23(28)3/h8-9,17-18,21,25,27,30-31,41H,10-15,19-20H2,1-7H3,(H,38,42)/t21-,25-,30?,31?/m1/s1.
What are the key properties of N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S,4S)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyrimidine-5-carboxamide?
N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S,4S)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 588.80 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S,4S)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 176983443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).