(4S)-2-amino-4-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-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

C33H47N9OS — CID 168850627

IUPAC(4S)-2-amino-4-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-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(N3CC[C@H](N(C)C)C3)cc(N3CCCN(C)C[C@@H]3C)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C33H47N9OS/c1-7-10-23-29(38-43-30(23)33(3)13-8-11-25-28(33)24(18-34)31(35)44-25)32-36-26(41-16-12-22(20-41)39(4)5)17-27(37-32)42-15-9-14-40(6)19-21(42)2/h17,21-22H,7-16,19-20,35H2,1-6H3/t21-,22-,33-/m0/s1
InChIKeyVCOUWBMOTCQWNL-RACYCIBVSA-N
MW617.87 g/mol
LogP4.91
Rot. Bonds7

About (4S)-2-amino-4-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-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 168850627) has the molecular formula C33H47N9OS and a molecular weight of 617.87 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-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 CID168850627
Molecular FormulaC33H47N9OS
Molecular Weight617.87 g/mol
Exact Mass617.36
IUPAC Name(4S)-2-amino-4-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-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(N3CC[C@H](N(C)C)C3)cc(N3CCCN(C)C[C@@H]3C)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C33H47N9OS/c1-7-10-23-29(38-43-30(23)33(3)13-8-11-25-28(33)24(18-34)31(35)44-25)32-36-26(41-16-12-22(20-41)39(4)5)17-27(37-32)42-15-9-14-40(6)19-21(42)2/h17,21-22H,7-16,19-20,35H2,1-6H3/t21-,22-,33-/m0/s1
InChIKeyVCOUWBMOTCQWNL-RACYCIBVSA-N
XLogP4.91
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.87
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (4S)-2-amino-4-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-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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Related Compounds

(S)-2-amino-3'-(2-((S)-2-methylpiperazin-1-yl)pyrimidin-4-yl)-5',6,6',7-tetrahydro-4'H,5H-spiro[benzo[b]thiophene-4,7'-benzo[d]isoxazole]-3-carbonitrile
CID 168268198
US20240174690, Example II-15
CID 168850463
US20240174690, Example II-148
CID 168850595
US20240174690, Example II-18
CID 168850598
US20240174690, Example II-149
CID 168850704
US20240174690, Example I-15
CID 168850708
US20240174690, Example II-185
CID 168850765
US20240174690, Example II-151
CID 168850891
US20240174690, Example II-17
CID 168850981
US20240174690, Example II-11
CID 168850995
(7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile
CID 168268197
(4S)-2-amino-4-[3-[4-[(2R)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 162375629

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-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 168850627) is (4S)-2-amino-4-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-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(N3CC[C@H](N(C)C)C3)cc(N3CCCN(C)C[C@@H]3C)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21.
What is the InChIKey of (4S)-2-amino-4-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-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 VCOUWBMOTCQWNL-RACYCIBVSA-N. The full InChI is InChI=1S/C33H47N9OS/c1-7-10-23-29(38-43-30(23)33(3)13-8-11-25-28(33)24(18-34)31(35)44-25)32-36-26(41-16-12-22(20-41)39(4)5)17-27(37-32)42-15-9-14-40(6)19-21(42)2/h17,21-22H,7-16,19-20,35H2,1-6H3/t21-,22-,33-/m0/s1.
What are the key properties of (4S)-2-amino-4-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-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 617.87 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-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 168850627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).