1-[(2S)-2-(2-aminoethyl)-4-[7-(6,7-difluoroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C31H37F3N8O2 — CID 155620851

IUPAC1-[(2S)-2-(2-aminoethyl)-4-[7-(6,7-difluoroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc4cc(F)c(F)cc24)C3)C[C@@H]1CCN
InChIInChI=1S/C31H37F3N8O2/c1-19(32)30(43)42-11-10-41(16-21(42)5-7-35)29-23-6-9-40(28-15-36-14-20-12-25(33)26(34)13-24(20)28)17-27(23)37-31(38-29)44-18-22-4-3-8-39(22)2/h12-15,21-22H,1,3-11,16-18,35H2,2H3/t21-,22-/m0/s1
InChIKeyJVHFHLFXGSLPGP-VXKWHMMOSA-N
MW610.69 g/mol
LogP3.19
Rot. Bonds8

About 1-[(2S)-2-(2-aminoethyl)-4-[7-(6,7-difluoroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2S)-2-(2-aminoethyl)-4-[7-(6,7-difluoroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 155620851) has the molecular formula C31H37F3N8O2 and a molecular weight of 610.69 g/mol. Its IUPAC name is 1-[(2S)-2-(2-aminoethyl)-4-[7-(6,7-difluoroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(2-aminoethyl)-4-[7-(6,7-difluoroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID155620851
Molecular FormulaC31H37F3N8O2
Molecular Weight610.69 g/mol
Exact Mass610.30
IUPAC Name1-[(2S)-2-(2-aminoethyl)-4-[7-(6,7-difluoroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc4cc(F)c(F)cc24)C3)C[C@@H]1CCN
InChIInChI=1S/C31H37F3N8O2/c1-19(32)30(43)42-11-10-41(16-21(42)5-7-35)29-23-6-9-40(28-15-36-14-20-12-25(33)26(34)13-24(20)28)17-27(23)37-31(38-29)44-18-22-4-3-8-39(22)2/h12-15,21-22H,1,3-11,16-18,35H2,2H3/t21-,22-/m0/s1
InChIKeyJVHFHLFXGSLPGP-VXKWHMMOSA-N
XLogP3.19
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.69
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2S)-2-(2-aminoethyl)-4-[7-(6,7-difluoroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one with MolForge

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Related Compounds

1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67178880
1-[(3S)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 141494019
N-[(3S)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
CID 141494026
1-[(3R)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 141494057
N-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
CID 141494065
1-[(3S)-4-[(6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146389353
US10927111, Example 63
CID 155262767
4-(2-Morpholino-6-(quinolin-3-ylamino)pyrimidin-4-yl)pyridin-2-ol
CID 53322730
4-(5,7-difluoro-3-methyl-4-(6'-morpholino-2,3,5,6-tetrahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]-1'(2'H)-yl)quinolin-2-yl)-N-methylpiperazine-1-carboxamide
CID 67285815
1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 118396227
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-morpholin-4-ylethanone
CID 124114319
US11236068, Example 81a
CID 146624868

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-aminoethyl)-4-[7-(6,7-difluoroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-(2-aminoethyl)-4-[7-(6,7-difluoroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 155620851) is 1-[(2S)-2-(2-aminoethyl)-4-[7-(6,7-difluoroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-(2-aminoethyl)-4-[7-(6,7-difluoroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-(2-aminoethyl)-4-[7-(6,7-difluoroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc4cc(F)c(F)cc24)C3)C[C@@H]1CCN.
What is the InChIKey of 1-[(2S)-2-(2-aminoethyl)-4-[7-(6,7-difluoroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is JVHFHLFXGSLPGP-VXKWHMMOSA-N. The full InChI is InChI=1S/C31H37F3N8O2/c1-19(32)30(43)42-11-10-41(16-21(42)5-7-35)29-23-6-9-40(28-15-36-14-20-12-25(33)26(34)13-24(20)28)17-27(23)37-31(38-29)44-18-22-4-3-8-39(22)2/h12-15,21-22H,1,3-11,16-18,35H2,2H3/t21-,22-/m0/s1.
What are the key properties of 1-[(2S)-2-(2-aminoethyl)-4-[7-(6,7-difluoroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
1-[(2S)-2-(2-aminoethyl)-4-[7-(6,7-difluoroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 610.69 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-aminoethyl)-4-[7-(6,7-difluoroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 155620851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).