2-amino-4-[4-(diethylamino)-2-[[1-[[(4S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile

C29H32FN7O2S — CID 170186940

IUPAC2-amino-4-[4-(diethylamino)-2-[[1-[[(4S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile
SMILESCCN(CC)c1nc(OCC2(CN3CC4OC[C@@H]43)CC2)nc2cc(C3=CC=C(F)C4SC(N)=C(C#N)C34)ncc12
InChIInChI=1S/C29H32FN7O2S/c1-3-36(4-2)27-18-11-33-20(16-5-6-19(30)25-24(16)17(10-31)26(32)40-25)9-21(18)34-28(35-27)39-15-29(7-8-29)14-37-12-23-22(37)13-38-23/h5-6,9,11,22-25H,3-4,7-8,12-15,32H2,1-2H3/t22-,23?,24?,25?/m0/s1
InChIKeyBGSOXUICLBGXPB-XKBRHGKYSA-N
MW561.69 g/mol
LogP3.79
Rot. Bonds9

About 2-amino-4-[4-(diethylamino)-2-[[1-[[(4S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-(diethylamino)-2-[[1-[[(4S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile (PubChem CID 170186940) has the molecular formula C29H32FN7O2S and a molecular weight of 561.69 g/mol. Its IUPAC name is 2-amino-4-[4-(diethylamino)-2-[[1-[[(4S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-(diethylamino)-2-[[1-[[(4S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile
PubChem CID170186940
Molecular FormulaC29H32FN7O2S
Molecular Weight561.69 g/mol
Exact Mass561.23
IUPAC Name2-amino-4-[4-(diethylamino)-2-[[1-[[(4S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile
SMILESCCN(CC)c1nc(OCC2(CN3CC4OC[C@@H]43)CC2)nc2cc(C3=CC=C(F)C4SC(N)=C(C#N)C34)ncc12
InChIInChI=1S/C29H32FN7O2S/c1-3-36(4-2)27-18-11-33-20(16-5-6-19(30)25-24(16)17(10-31)26(32)40-25)9-21(18)34-28(35-27)39-15-29(7-8-29)14-37-12-23-22(37)13-38-23/h5-6,9,11,22-25H,3-4,7-8,12-15,32H2,1-2H3/t22-,23?,24?,25?/m0/s1
InChIKeyBGSOXUICLBGXPB-XKBRHGKYSA-N
XLogP3.79
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-amino-4-[4-(diethylamino)-2-[[1-[[(4S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(diethylamino)-2-[[1-[[(4S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-(diethylamino)-2-[[1-[[(4S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile (CID 170186940) is 2-amino-4-[4-(diethylamino)-2-[[1-[[(4S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-(diethylamino)-2-[[1-[[(4S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-(diethylamino)-2-[[1-[[(4S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile is CCN(CC)c1nc(OCC2(CN3CC4OC[C@@H]43)CC2)nc2cc(C3=CC=C(F)C4SC(N)=C(C#N)C34)ncc12.
What is the InChIKey of 2-amino-4-[4-(diethylamino)-2-[[1-[[(4S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?
The InChIKey is BGSOXUICLBGXPB-XKBRHGKYSA-N. The full InChI is InChI=1S/C29H32FN7O2S/c1-3-36(4-2)27-18-11-33-20(16-5-6-19(30)25-24(16)17(10-31)26(32)40-25)9-21(18)34-28(35-27)39-15-29(7-8-29)14-37-12-23-22(37)13-38-23/h5-6,9,11,22-25H,3-4,7-8,12-15,32H2,1-2H3/t22-,23?,24?,25?/m0/s1.
What are the key properties of 2-amino-4-[4-(diethylamino)-2-[[1-[[(4S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?
2-amino-4-[4-(diethylamino)-2-[[1-[[(4S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile has a molecular weight of 561.69 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(diethylamino)-2-[[1-[[(4S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170186940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).