CID 155726594

C30H36FN6O4 — CID 155726594

IUPAC—
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc(C=O)c2CC[C@@H]2OC3C=C[CH]C=C3C2F)CC1CC#N
InChIInChI=1S/C30H36FN6O4/c1-3-27(39)37-16-15-36(17-20(37)12-13-32)29-22(10-11-26-28(31)23-8-4-5-9-25(23)41-26)24(18-38)33-30(34-29)40-19-21-7-6-14-35(21)2/h3-5,8-9,18,20-21,25-26,28H,1,6-7,10-12,14-17,19H2,2H3/t20?,21?,25?,26-,28?/m0/s1
InChIKeyBQHCRGHLDKTWIL-IIKIVHCDSA-N
MW563.65 g/mol
LogP2.62
Rot. Bonds10

About CID 155726594

CID 155726594 (PubChem CID 155726594) has the molecular formula C30H36FN6O4 and a molecular weight of 563.65 g/mol.

Molecular Properties

Compound NameCID 155726594
PubChem CID155726594
Molecular FormulaC30H36FN6O4
Molecular Weight563.65 g/mol
Exact Mass563.28
IUPAC Name—
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc(C=O)c2CC[C@@H]2OC3C=C[CH]C=C3C2F)CC1CC#N
InChIInChI=1S/C30H36FN6O4/c1-3-27(39)37-16-15-36(17-20(37)12-13-32)29-22(10-11-26-28(31)23-8-4-5-9-25(23)41-26)24(18-38)33-30(34-29)40-19-21-7-6-14-35(21)2/h3-5,8-9,18,20-21,25-26,28H,1,6-7,10-12,14-17,19H2,2H3/t20?,21?,25?,26-,28?/m0/s1
InChIKeyBQHCRGHLDKTWIL-IIKIVHCDSA-N
XLogP2.62
TPSA111.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[6-formyl-5-[2-[(2S)-4-methyl-3,4-dihydro-2H-thiochromen-2-yl]ethyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726460
CID 155726638
CID 155726638
2-[4-[6-formyl-5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-thiochromen-2-yl]ethyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726862
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-[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-[4-[5-ethyl-6-[[(2R)-3-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726459
2-[4-[5-ethyl-6-[[(2S)-4-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726799
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroquinazolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 166819111
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-[(2S)-4-[6-[(2,6-dichlorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843305
2-[4-[5-ethyl-6-[(3S)-8-methyl-3,4-dihydro-1H-isochromene-3-carbonyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726680

Frequently Asked Questions

What is the IUPAC name of CID 155726594?
The IUPAC name of CID 155726594 (CID 155726594) is not available.
What is the SMILES notation for CID 155726594?
The canonical SMILES for CID 155726594 is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc(C=O)c2CC[C@@H]2OC3C=C[CH]C=C3C2F)CC1CC#N.
What is the InChIKey of CID 155726594?
The InChIKey is BQHCRGHLDKTWIL-IIKIVHCDSA-N. The full InChI is InChI=1S/C30H36FN6O4/c1-3-27(39)37-16-15-36(17-20(37)12-13-32)29-22(10-11-26-28(31)23-8-4-5-9-25(23)41-26)24(18-38)33-30(34-29)40-19-21-7-6-14-35(21)2/h3-5,8-9,18,20-21,25-26,28H,1,6-7,10-12,14-17,19H2,2H3/t20?,21?,25?,26-,28?/m0/s1.
What are the key properties of CID 155726594?
CID 155726594 has a molecular weight of 563.65 g/mol, XLogP of 2.62, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155726594 is sourced from PubChem (CID 155726594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).