2-[4-[5-ethyl-6-[[(3R)-8-fluoro-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H39FN6O3 — CID 155726802

IUPAC2-[4-[5-ethyl-6-[[(3R)-8-fluoro-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc(C[C@H]3Cc4cccc(F)c4CO3)c2CC)CC1CC#N
InChIInChI=1S/C31H39FN6O3/c1-4-25-28(17-24-16-21-8-6-10-27(32)26(21)20-40-24)34-31(41-19-23-9-7-13-36(23)3)35-30(25)37-14-15-38(29(39)5-2)22(18-37)11-12-33/h5-6,8,10,22-24H,2,4,7,9,11,13-20H2,1,3H3/t22?,23?,24-/m1/s1
InChIKeyKFWHCSRAJJAUSZ-KXTRFFEISA-N
MW562.69 g/mol
LogP3.45
Rot. Bonds9

About 2-[4-[5-ethyl-6-[[(3R)-8-fluoro-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[5-ethyl-6-[[(3R)-8-fluoro-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155726802) has the molecular formula C31H39FN6O3 and a molecular weight of 562.69 g/mol. Its IUPAC name is 2-[4-[5-ethyl-6-[[(3R)-8-fluoro-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-ethyl-6-[[(3R)-8-fluoro-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID155726802
Molecular FormulaC31H39FN6O3
Molecular Weight562.69 g/mol
Exact Mass562.31
IUPAC Name2-[4-[5-ethyl-6-[[(3R)-8-fluoro-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc(C[C@H]3Cc4cccc(F)c4CO3)c2CC)CC1CC#N
InChIInChI=1S/C31H39FN6O3/c1-4-25-28(17-24-16-21-8-6-10-27(32)26(21)20-40-24)34-31(41-19-23-9-7-13-36(23)3)35-30(25)37-14-15-38(29(39)5-2)22(18-37)11-12-33/h5-6,8,10,22-24H,2,4,7,9,11,13-20H2,1,3H3/t22?,23?,24-/m1/s1
InChIKeyKFWHCSRAJJAUSZ-KXTRFFEISA-N
XLogP3.45
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[5-ethyl-6-[[(3R)-8-fluoro-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

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Related Compounds

Talorasib
CID 156461318
D3S-001
CID 167251905
(2-methylphenyl)-[4-(2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 171345023
US20240124478, Example 3a
CID 171904177
US20240124478, Example 3b
CID 171904178
US20240124478, Example 7a
CID 171904184
US20240124478, Example 7b
CID 171904185
US20240124478, Example 16a
CID 171904197
US20240124478, Example 16b
CID 171904198
US20240124478, Example 17a
CID 171904199
tert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 132144911
4-[2-(cyanomethyl)-5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 8086570

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-ethyl-6-[[(3R)-8-fluoro-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[5-ethyl-6-[[(3R)-8-fluoro-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155726802) is 2-[4-[5-ethyl-6-[[(3R)-8-fluoro-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[5-ethyl-6-[[(3R)-8-fluoro-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[5-ethyl-6-[[(3R)-8-fluoro-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc(C[C@H]3Cc4cccc(F)c4CO3)c2CC)CC1CC#N.
What is the InChIKey of 2-[4-[5-ethyl-6-[[(3R)-8-fluoro-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is KFWHCSRAJJAUSZ-KXTRFFEISA-N. The full InChI is InChI=1S/C31H39FN6O3/c1-4-25-28(17-24-16-21-8-6-10-27(32)26(21)20-40-24)34-31(41-19-23-9-7-13-36(23)3)35-30(25)37-14-15-38(29(39)5-2)22(18-37)11-12-33/h5-6,8,10,22-24H,2,4,7,9,11,13-20H2,1,3H3/t22?,23?,24-/m1/s1.
What are the key properties of 2-[4-[5-ethyl-6-[[(3R)-8-fluoro-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[4-[5-ethyl-6-[[(3R)-8-fluoro-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 562.69 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-ethyl-6-[[(3R)-8-fluoro-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155726802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).