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

C29H33N9OS — CID 170031764

IUPAC(7S)-2'-amino-3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H]1CNCCCN1c1cc(-c2ccn(C)n2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1
InChIInChI=1S/C29H33N9OS/c1-17-16-32-11-5-12-38(17)23-14-21(20-8-13-37(2)35-20)33-28(34-23)25-18-6-3-9-29(26(18)39-36-25)10-4-7-22-24(29)19(15-30)27(31)40-22/h8,13-14,17,32H,3-7,9-12,16,31H2,1-2H3/t17-,29-/m0/s1
InChIKeyQNNATBWEKRNWJJ-ADKRDUOOSA-N
MW555.71 g/mol
LogP4.19
Rot. Bonds3

About (7S)-2'-amino-3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-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-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 170031764) has the molecular formula C29H33N9OS and a molecular weight of 555.71 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-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-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID170031764
Molecular FormulaC29H33N9OS
Molecular Weight555.71 g/mol
Exact Mass555.25
IUPAC Name(7S)-2'-amino-3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H]1CNCCCN1c1cc(-c2ccn(C)n2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1
InChIInChI=1S/C29H33N9OS/c1-17-16-32-11-5-12-38(17)23-14-21(20-8-13-37(2)35-20)33-28(34-23)25-18-6-3-9-29(26(18)39-36-25)10-4-7-22-24(29)19(15-30)27(31)40-22/h8,13-14,17,32H,3-7,9-12,16,31H2,1-2H3/t17-,29-/m0/s1
InChIKeyQNNATBWEKRNWJJ-ADKRDUOOSA-N
XLogP4.19
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (7S)-2'-amino-3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-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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Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-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-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 170031764) is (7S)-2'-amino-3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-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-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-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-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H]1CNCCCN1c1cc(-c2ccn(C)n2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1.
What is the InChIKey of (7S)-2'-amino-3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-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 QNNATBWEKRNWJJ-ADKRDUOOSA-N. The full InChI is InChI=1S/C29H33N9OS/c1-17-16-32-11-5-12-38(17)23-14-21(20-8-13-37(2)35-20)33-28(34-23)25-18-6-3-9-29(26(18)39-36-25)10-4-7-22-24(29)19(15-30)27(31)40-22/h8,13-14,17,32H,3-7,9-12,16,31H2,1-2H3/t17-,29-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-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-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-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 555.71 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2'-amino-3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-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 170031764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).