N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide

C29H38N6O2S — CID 86718080

IUPACN-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4cc(C5=CC(C)(C)NC(C)(C)C5)sc34)CC2)c1
InChIInChI=1S/C29H38N6O2S/c1-19(20-8-7-9-22(14-20)37-6)32-27(36)35-12-10-34(11-13-35)26-25-23(30-18-31-26)15-24(38-25)21-16-28(2,3)33-29(4,5)17-21/h7-9,14-16,18-19,33H,10-13,17H2,1-6H3,(H,32,36)/t19-/m0/s1
InChIKeyUYCQNRKFUMWWBD-IBGZPJMESA-N
MW534.73 g/mol
LogP5.23
Rot. Bonds5

About N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide

N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 86718080) has the molecular formula C29H38N6O2S and a molecular weight of 534.73 g/mol. Its IUPAC name is N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID86718080
Molecular FormulaC29H38N6O2S
Molecular Weight534.73 g/mol
Exact Mass534.28
IUPAC NameN-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4cc(C5=CC(C)(C)NC(C)(C)C5)sc34)CC2)c1
InChIInChI=1S/C29H38N6O2S/c1-19(20-8-7-9-22(14-20)37-6)32-27(36)35-12-10-34(11-13-35)26-25-23(30-18-31-26)15-24(38-25)21-16-28(2,3)33-29(4,5)17-21/h7-9,14-16,18-19,33H,10-13,17H2,1-6H3,(H,32,36)/t19-/m0/s1
InChIKeyUYCQNRKFUMWWBD-IBGZPJMESA-N
XLogP5.23
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.73
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 86718080) is N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide is COc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4cc(C5=CC(C)(C)NC(C)(C)C5)sc34)CC2)c1.
What is the InChIKey of N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is UYCQNRKFUMWWBD-IBGZPJMESA-N. The full InChI is InChI=1S/C29H38N6O2S/c1-19(20-8-7-9-22(14-20)37-6)32-27(36)35-12-10-34(11-13-35)26-25-23(30-18-31-26)15-24(38-25)21-16-28(2,3)33-29(4,5)17-21/h7-9,14-16,18-19,33H,10-13,17H2,1-6H3,(H,32,36)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 534.73 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 86718080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).