(7S)-2'-amino-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C31H41N9OS — CID 168910488

IUPAC(7S)-2'-amino-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCN1CCCN(c2cc(N3CCC(N(C)C)C3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)CC1
InChIInChI=1S/C31H41N9OS/c1-37(2)20-9-14-40(19-20)25-17-24(39-13-6-12-38(3)15-16-39)34-30(35-25)27-21-7-4-10-31(28(21)41-36-27)11-5-8-23-26(31)22(18-32)29(33)42-23/h17,20H,4-16,19,33H2,1-3H3/t20?,31-/m0/s1
InChIKeyPWZAXMGKCIQFLS-NIWHYCETSA-N
MW587.80 g/mol
LogP3.89
Rot. Bonds4

About (7S)-2'-amino-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 168910488) has the molecular formula C31H41N9OS and a molecular weight of 587.80 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

Compound Name(7S)-2'-amino-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID168910488
Molecular FormulaC31H41N9OS
Molecular Weight587.80 g/mol
Exact Mass587.32
IUPAC Name(7S)-2'-amino-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCN1CCCN(c2cc(N3CCC(N(C)C)C3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)CC1
InChIInChI=1S/C31H41N9OS/c1-37(2)20-9-14-40(19-20)25-17-24(39-13-6-12-38(3)15-16-39)34-30(35-25)27-21-7-4-10-31(28(21)41-36-27)11-5-8-23-26(31)22(18-32)29(33)42-23/h17,20H,4-16,19,33H2,1-3H3/t20?,31-/m0/s1
InChIKeyPWZAXMGKCIQFLS-NIWHYCETSA-N
XLogP3.89
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.80
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (7S)-2'-amino-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-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-150
CID 168850789
US20240174690, Example II-151
CID 168850891
US20240174690, Example II-17
CID 168850981
US20240174690, Example II-11
CID 168850995
US20240174690, Example II-165
CID 170025455

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The IUPAC name of (7S)-2'-amino-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 168910488) is (7S)-2'-amino-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.
What is the SMILES notation for (7S)-2'-amino-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The canonical SMILES for (7S)-2'-amino-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CN1CCCN(c2cc(N3CCC(N(C)C)C3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)CC1.
What is the InChIKey of (7S)-2'-amino-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is PWZAXMGKCIQFLS-NIWHYCETSA-N. The full InChI is InChI=1S/C31H41N9OS/c1-37(2)20-9-14-40(19-20)25-17-24(39-13-6-12-38(3)15-16-39)34-30(35-25)27-21-7-4-10-31(28(21)41-36-27)11-5-8-23-26(31)22(18-32)29(33)42-23/h17,20H,4-16,19,33H2,1-3H3/t20?,31-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
(7S)-2'-amino-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 587.80 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2'-amino-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 168910488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).