(4S)-2-amino-4-[3-[4-imidazol-1-yl-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C29H35N9OS — CID 168850883

IUPAC(4S)-2-amino-4-[3-[4-imidazol-1-yl-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCCCc1c(-c2nc(N3CCCNC[C@@H]3C)cc(-n3ccnc3)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C29H35N9OS/c1-4-7-19-25(36-39-26(19)29(3)9-5-8-21-24(29)20(15-30)27(31)40-21)28-34-22(37-13-11-33-17-37)14-23(35-28)38-12-6-10-32-16-18(38)2/h11,13-14,17-18,32H,4-10,12,16,31H2,1-3H3/t18-,29-/m0/s1
InChIKeyRQMBRMOMCLWLCA-YRVHBCJASA-N
MW557.73 g/mol
LogP4.62
Rot. Bonds6

About (4S)-2-amino-4-[3-[4-imidazol-1-yl-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-[3-[4-imidazol-1-yl-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168850883) has the molecular formula C29H35N9OS and a molecular weight of 557.73 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-[4-imidazol-1-yl-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[3-[4-imidazol-1-yl-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID168850883
Molecular FormulaC29H35N9OS
Molecular Weight557.73 g/mol
Exact Mass557.27
IUPAC Name(4S)-2-amino-4-[3-[4-imidazol-1-yl-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCCCc1c(-c2nc(N3CCCNC[C@@H]3C)cc(-n3ccnc3)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C29H35N9OS/c1-4-7-19-25(36-39-26(19)29(3)9-5-8-21-24(29)20(15-30)27(31)40-21)28-34-22(37-13-11-33-17-37)14-23(35-28)38-12-6-10-32-16-18(38)2/h11,13-14,17-18,32H,4-10,12,16,31H2,1-3H3/t18-,29-/m0/s1
InChIKeyRQMBRMOMCLWLCA-YRVHBCJASA-N
XLogP4.62
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.73
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (4S)-2-amino-4-[3-[4-imidazol-1-yl-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[3-[4-imidazol-1-yl-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[3-[4-imidazol-1-yl-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168850883) is (4S)-2-amino-4-[3-[4-imidazol-1-yl-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[3-[4-imidazol-1-yl-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[3-[4-imidazol-1-yl-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CCCc1c(-c2nc(N3CCCNC[C@@H]3C)cc(-n3ccnc3)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21.
What is the InChIKey of (4S)-2-amino-4-[3-[4-imidazol-1-yl-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is RQMBRMOMCLWLCA-YRVHBCJASA-N. The full InChI is InChI=1S/C29H35N9OS/c1-4-7-19-25(36-39-26(19)29(3)9-5-8-21-24(29)20(15-30)27(31)40-21)28-34-22(37-13-11-33-17-37)14-23(35-28)38-12-6-10-32-16-18(38)2/h11,13-14,17-18,32H,4-10,12,16,31H2,1-3H3/t18-,29-/m0/s1.
What are the key properties of (4S)-2-amino-4-[3-[4-imidazol-1-yl-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
(4S)-2-amino-4-[3-[4-imidazol-1-yl-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 557.73 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[3-[4-imidazol-1-yl-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168850883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).