2-amino-4-[4-[2-aminoethyl(butyl)amino]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile

C31H37F3N8O2S — CID 170186323

IUPAC2-amino-4-[4-[2-aminoethyl(butyl)amino]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile
SMILESCCCCN(CCN)c1nc(OCC2(CN3CCOCC3)CC2)nc2c(F)c(C3=CC(F)=C(F)C4SC(N)=C(C#N)C34)ncc12
InChIInChI=1S/C31H37F3N8O2S/c1-2-3-7-42(8-6-35)29-20-15-38-25(18-13-21(32)23(33)27-22(18)19(14-36)28(37)45-27)24(34)26(20)39-30(40-29)44-17-31(4-5-31)16-41-9-11-43-12-10-41/h13,15,22,27H,2-12,16-17,35,37H2,1H3
InChIKeyZCVCWIHHCBIIRG-UHFFFAOYSA-N
MW642.75 g/mol
LogP4.19
Rot. Bonds12

About 2-amino-4-[4-[2-aminoethyl(butyl)amino]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[2-aminoethyl(butyl)amino]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile (PubChem CID 170186323) has the molecular formula C31H37F3N8O2S and a molecular weight of 642.75 g/mol. Its IUPAC name is 2-amino-4-[4-[2-aminoethyl(butyl)amino]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-[2-aminoethyl(butyl)amino]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile
PubChem CID170186323
Molecular FormulaC31H37F3N8O2S
Molecular Weight642.75 g/mol
Exact Mass642.27
IUPAC Name2-amino-4-[4-[2-aminoethyl(butyl)amino]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile
SMILESCCCCN(CCN)c1nc(OCC2(CN3CCOCC3)CC2)nc2c(F)c(C3=CC(F)=C(F)C4SC(N)=C(C#N)C34)ncc12
InChIInChI=1S/C31H37F3N8O2S/c1-2-3-7-42(8-6-35)29-20-15-38-25(18-13-21(32)23(33)27-22(18)19(14-36)28(37)45-27)24(34)26(20)39-30(40-29)44-17-31(4-5-31)16-41-9-11-43-12-10-41/h13,15,22,27H,2-12,16-17,35,37H2,1H3
InChIKeyZCVCWIHHCBIIRG-UHFFFAOYSA-N
XLogP4.19
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-amino-4-[4-[2-aminoethyl(butyl)amino]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-[[1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile
CID 170186529
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
2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[1-(2-oxa-5-azabicyclo[2.2.0]hex-1(4)-en-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile
CID 170186375
2-amino-4-[4-(azepan-1-yl)-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile
CID 170186776
4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[3-(morpholin-4-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile
CID 170187229
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 164903872
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(morpholin-4-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170186303
4-chloro-6-[8-[chloro(difluoro)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 170186218
8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine
CID 174026293
4-[4-[2-aminoethyl(butyl)amino]-2-[[(2R,6R)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 170186040
4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 175637381
4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-[(7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile
CID 170187177

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[2-aminoethyl(butyl)amino]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-[2-aminoethyl(butyl)amino]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile (CID 170186323) is 2-amino-4-[4-[2-aminoethyl(butyl)amino]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-[2-aminoethyl(butyl)amino]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-[2-aminoethyl(butyl)amino]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile is CCCCN(CCN)c1nc(OCC2(CN3CCOCC3)CC2)nc2c(F)c(C3=CC(F)=C(F)C4SC(N)=C(C#N)C34)ncc12.
What is the InChIKey of 2-amino-4-[4-[2-aminoethyl(butyl)amino]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?
The InChIKey is ZCVCWIHHCBIIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N8O2S/c1-2-3-7-42(8-6-35)29-20-15-38-25(18-13-21(32)23(33)27-22(18)19(14-36)28(37)45-27)24(34)26(20)39-30(40-29)44-17-31(4-5-31)16-41-9-11-43-12-10-41/h13,15,22,27H,2-12,16-17,35,37H2,1H3.
What are the key properties of 2-amino-4-[4-[2-aminoethyl(butyl)amino]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?
2-amino-4-[4-[2-aminoethyl(butyl)amino]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile has a molecular weight of 642.75 g/mol, XLogP of 4.19, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[2-aminoethyl(butyl)amino]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170186323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).