CID 155726521

C31H38FN6O4 — CID 155726521

IUPAC—
SMILESC=CC(=O)N1CCN([C]2N=C(OCC3CCCN3C)N=C3C(=O)[C@H](Oc4cc(F)ccc4CC)CCC23)CC1CC#N
InChIInChI=1S/C31H38FN6O4/c1-4-20-8-9-21(32)17-26(20)42-25-11-10-24-28(29(25)40)34-31(41-19-23-7-6-14-36(23)3)35-30(24)37-15-16-38(27(39)5-2)22(18-37)12-13-33/h5,8-9,17,22-25H,2,4,6-7,10-12,14-16,18-19H2,1,3H3/t22?,23?,24?,25-/m1/s1
InChIKeyULAKPSJSLAZWRS-FVPXYTCKSA-N
MW577.68 g/mol
LogP3.14
Rot. Bonds8

About CID 155726521

CID 155726521 (PubChem CID 155726521) has the molecular formula C31H38FN6O4 and a molecular weight of 577.68 g/mol.

Molecular Properties

Compound NameCID 155726521
PubChem CID155726521
Molecular FormulaC31H38FN6O4
Molecular Weight577.68 g/mol
Exact Mass577.29
IUPAC Name—
SMILESC=CC(=O)N1CCN([C]2N=C(OCC3CCCN3C)N=C3C(=O)[C@H](Oc4cc(F)ccc4CC)CCC23)CC1CC#N
InChIInChI=1S/C31H38FN6O4/c1-4-20-8-9-21(32)17-26(20)42-25-11-10-24-28(29(25)40)34-31(41-19-23-7-6-14-36(23)3)35-30(24)37-15-16-38(27(39)5-2)22(18-37)12-13-33/h5,8-9,17,22-25H,2,4,6-7,10-12,14-16,18-19H2,1,3H3/t22?,23?,24?,25-/m1/s1
InChIKeyULAKPSJSLAZWRS-FVPXYTCKSA-N
XLogP3.14
TPSA110.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(7R)-7-(3-fluoro-2-methylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726810
2-[4-[(7R)-7-(2,4-dimethylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726495
2-[4-[5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726780
2-[4-[5-[2-[(2R)-7-fluoro-3,4-dihydro-2H-chromen-2-yl]ethyl]-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726880
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163270250
[2-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]thieno[3,2-d]pyrimidin-6-yl]-3-fluorophenyl] prop-2-enoate
CID 172678911
2-[(2S)-4-[9-cyclopropyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156703899
2-[(2S)-4-[8-fluoro-7-(2-fluorophenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 175819142
2-[4-[6-[(2-fluoro-6-methoxyphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 166746434
CID 155726561
CID 155726561
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167139596
2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 170168132

Frequently Asked Questions

What is the IUPAC name of CID 155726521?
The IUPAC name of CID 155726521 (CID 155726521) is not available.
What is the SMILES notation for CID 155726521?
The canonical SMILES for CID 155726521 is C=CC(=O)N1CCN([C]2N=C(OCC3CCCN3C)N=C3C(=O)[C@H](Oc4cc(F)ccc4CC)CCC23)CC1CC#N.
What is the InChIKey of CID 155726521?
The InChIKey is ULAKPSJSLAZWRS-FVPXYTCKSA-N. The full InChI is InChI=1S/C31H38FN6O4/c1-4-20-8-9-21(32)17-26(20)42-25-11-10-24-28(29(25)40)34-31(41-19-23-7-6-14-36(23)3)35-30(24)37-15-16-38(27(39)5-2)22(18-37)12-13-33/h5,8-9,17,22-25H,2,4,6-7,10-12,14-16,18-19H2,1,3H3/t22?,23?,24?,25-/m1/s1.
What are the key properties of CID 155726521?
CID 155726521 has a molecular weight of 577.68 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155726521 is sourced from PubChem (CID 155726521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).