1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[(2S)-4,4-difluoro-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

C29H37F3N8O2 — CID 142595529

IUPAC1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[(2S)-4,4-difluoro-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
SMILES[H]/N=C/c1c(N)cc(C)c(C)c1N1CCc2c(nc(OC[C@@H]3CC(F)(F)CN3C)nc2N2CCN(C(=O)C(=C)F)CC2)C1
InChIInChI=1S/C29H37F3N8O2/c1-17-11-23(34)22(13-33)25(18(17)2)40-6-5-21-24(14-40)35-28(42-15-20-12-29(31,32)16-37(20)4)36-26(21)38-7-9-39(10-8-38)27(41)19(3)30/h11,13,20,33H,3,5-10,12,14-16,34H2,1-2,4H3/b33-13+/t20-/m0/s1
InChIKeyZDVHUEDJNXQSEU-UOZSMDRASA-N
MW586.66 g/mol
LogP3.09
Rot. Bonds7

About 1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[(2S)-4,4-difluoro-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-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[(2S)-4,4-difluoro-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 142595529) has the molecular formula C29H37F3N8O2 and a molecular weight of 586.66 g/mol. Its IUPAC name is 1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[(2S)-4,4-difluoro-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-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[(2S)-4,4-difluoro-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 CID142595529
Molecular FormulaC29H37F3N8O2
Molecular Weight586.66 g/mol
Exact Mass586.30
IUPAC Name1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[(2S)-4,4-difluoro-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
SMILES[H]/N=C/c1c(N)cc(C)c(C)c1N1CCc2c(nc(OC[C@@H]3CC(F)(F)CN3C)nc2N2CCN(C(=O)C(=C)F)CC2)C1
InChIInChI=1S/C29H37F3N8O2/c1-17-11-23(34)22(13-33)25(18(17)2)40-6-5-21-24(14-40)35-28(42-15-20-12-29(31,32)16-37(20)4)36-26(21)38-7-9-39(10-8-38)27(41)19(3)30/h11,13,20,33H,3,5-10,12,14-16,34H2,1-2,4H3/b33-13+/t20-/m0/s1
InChIKeyZDVHUEDJNXQSEU-UOZSMDRASA-N
XLogP3.09
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.66
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[(2S)-4,4-difluoro-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-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[(2S)-4,4-difluoro-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 142595529) is 1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[(2S)-4,4-difluoro-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-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[(2S)-4,4-difluoro-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-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[(2S)-4,4-difluoro-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 [H]/N=C/c1c(N)cc(C)c(C)c1N1CCc2c(nc(OC[C@@H]3CC(F)(F)CN3C)nc2N2CCN(C(=O)C(=C)F)CC2)C1.
What is the InChIKey of 1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[(2S)-4,4-difluoro-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 ZDVHUEDJNXQSEU-UOZSMDRASA-N. The full InChI is InChI=1S/C29H37F3N8O2/c1-17-11-23(34)22(13-33)25(18(17)2)40-6-5-21-24(14-40)35-28(42-15-20-12-29(31,32)16-37(20)4)36-26(21)38-7-9-39(10-8-38)27(41)19(3)30/h11,13,20,33H,3,5-10,12,14-16,34H2,1-2,4H3/b33-13+/t20-/m0/s1.
What are the key properties of 1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[(2S)-4,4-difluoro-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-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[(2S)-4,4-difluoro-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 586.66 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[(2S)-4,4-difluoro-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 142595529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).