1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C31H40FN7O2 — CID 134335815

IUPAC1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(C)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ccc24)C3)CC1
InChIInChI=1S/C31H40FN7O2/c1-6-27(40)37-11-13-38(14-12-37)29-24-8-10-39(28-21(3)20(2)15-25-23(28)7-9-33-25)17-26(24)34-30(35-29)41-18-22-16-31(4,32)19-36(22)5/h6-7,9,15,22,33H,1,8,10-14,16-19H2,2-5H3/t22-,31?/m0/s1
InChIKeyUNVKSNLAPVYYSO-DEUJGTPJSA-N
MW561.71 g/mol
LogP3.78
Rot. Bonds6

About 1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 134335815) has the molecular formula C31H40FN7O2 and a molecular weight of 561.71 g/mol. Its IUPAC name is 1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID134335815
Molecular FormulaC31H40FN7O2
Molecular Weight561.71 g/mol
Exact Mass561.32
IUPAC Name1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(C)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ccc24)C3)CC1
InChIInChI=1S/C31H40FN7O2/c1-6-27(40)37-11-13-38(14-12-37)29-24-8-10-39(28-21(3)20(2)15-25-23(28)7-9-33-25)17-26(24)34-30(35-29)41-18-22-16-31(4,32)19-36(22)5/h6-7,9,15,22,33H,1,8,10-14,16-19H2,2-5H3/t22-,31?/m0/s1
InChIKeyUNVKSNLAPVYYSO-DEUJGTPJSA-N
XLogP3.78
TPSA80.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 134335815) is 1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(C)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ccc24)C3)CC1.
What is the InChIKey of 1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UNVKSNLAPVYYSO-DEUJGTPJSA-N. The full InChI is InChI=1S/C31H40FN7O2/c1-6-27(40)37-11-13-38(14-12-37)29-24-8-10-39(28-21(3)20(2)15-25-23(28)7-9-33-25)17-26(24)34-30(35-29)41-18-22-16-31(4,32)19-36(22)5/h6-7,9,15,22,33H,1,8,10-14,16-19H2,2-5H3/t22-,31?/m0/s1.
What are the key properties of 1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 561.71 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134335815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).