CID 155726638

C32H43N6O3 — CID 155726638

IUPAC—
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc(C)c2CC[C@H]2OCC3=CC=CC[C]3C2C)CC1CC#N
InChIInChI=1S/C32H43N6O3/c1-5-30(39)38-18-17-37(19-25(38)14-15-33)31-28(12-13-29-22(2)27-11-7-6-9-24(27)20-40-29)23(3)34-32(35-31)41-21-26-10-8-16-36(26)4/h5-7,9,22,25-26,29H,1,8,10-14,16-21H2,2-4H3/t22?,25?,26?,29-/m1/s1
InChIKeyZNSDBBRIBOKMFY-CGNOTVKESA-N
MW559.74 g/mol
LogP3.80
Rot. Bonds9

About CID 155726638

CID 155726638 (PubChem CID 155726638) has the molecular formula C32H43N6O3 and a molecular weight of 559.74 g/mol.

Molecular Properties

Compound NameCID 155726638
PubChem CID155726638
Molecular FormulaC32H43N6O3
Molecular Weight559.74 g/mol
Exact Mass559.34
IUPAC Name—
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc(C)c2CC[C@H]2OCC3=CC=CC[C]3C2C)CC1CC#N
InChIInChI=1S/C32H43N6O3/c1-5-30(39)38-18-17-37(19-25(38)14-15-33)31-28(12-13-29-22(2)27-11-7-6-9-24(27)20-40-29)23(3)34-32(35-31)41-21-26-10-8-16-36(26)4/h5-7,9,22,25-26,29H,1,8,10-14,16-21H2,2-4H3/t22?,25?,26?,29-/m1/s1
InChIKeyZNSDBBRIBOKMFY-CGNOTVKESA-N
XLogP3.80
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.74
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
CID 155726594
CID 155726594
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-[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
2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 146478371
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
2-[(2S)-4-(5-ethyl-6-methyl-2-pentoxypyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 146478381
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-[[(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-[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]-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

Frequently Asked Questions

What is the IUPAC name of CID 155726638?
The IUPAC name of CID 155726638 (CID 155726638) is not available.
What is the SMILES notation for CID 155726638?
The canonical SMILES for CID 155726638 is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc(C)c2CC[C@H]2OCC3=CC=CC[C]3C2C)CC1CC#N.
What is the InChIKey of CID 155726638?
The InChIKey is ZNSDBBRIBOKMFY-CGNOTVKESA-N. The full InChI is InChI=1S/C32H43N6O3/c1-5-30(39)38-18-17-37(19-25(38)14-15-33)31-28(12-13-29-22(2)27-11-7-6-9-24(27)20-40-29)23(3)34-32(35-31)41-21-26-10-8-16-36(26)4/h5-7,9,22,25-26,29H,1,8,10-14,16-21H2,2-4H3/t22?,25?,26?,29-/m1/s1.
What are the key properties of CID 155726638?
CID 155726638 has a molecular weight of 559.74 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155726638 is sourced from PubChem (CID 155726638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).