CID 155726561

C32H43N6O2S — CID 155726561

IUPAC—
SMILESC=CC(=O)N1CCN(C2=NC(OCC3CCCN3C)=NC(C)[C]2CC[C@H]2CCc3cc(C)ccc3S2)CC1CC#N
InChIInChI=1S/C32H43N6O2S/c1-5-30(39)38-18-17-37(20-25(38)14-15-33)31-28(12-11-27-10-9-24-19-22(2)8-13-29(24)41-27)23(3)34-32(35-31)40-21-26-7-6-16-36(26)4/h5,8,13,19,23,25-27H,1,6-7,9-12,14,16-18,20-21H2,2-4H3/t23?,25?,26?,27-/m1/s1
InChIKeyLRYUCTUWIRAWTI-OVBKJGQJSA-N
MW575.80 g/mol
LogP4.64
Rot. Bonds7

About CID 155726561

CID 155726561 (PubChem CID 155726561) has the molecular formula C32H43N6O2S and a molecular weight of 575.80 g/mol.

Molecular Properties

Compound NameCID 155726561
PubChem CID155726561
Molecular FormulaC32H43N6O2S
Molecular Weight575.80 g/mol
Exact Mass575.32
IUPAC Name—
SMILESC=CC(=O)N1CCN(C2=NC(OCC3CCCN3C)=NC(C)[C]2CC[C@H]2CCc3cc(C)ccc3S2)CC1CC#N
InChIInChI=1S/C32H43N6O2S/c1-5-30(39)38-18-17-37(20-25(38)14-15-33)31-28(12-11-27-10-9-24-19-22(2)8-13-29(24)41-27)23(3)34-32(35-31)40-21-26-7-6-16-36(26)4/h5,8,13,19,23,25-27H,1,6-7,9-12,14,16-18,20-21H2,2-4H3/t23?,25?,26?,27-/m1/s1
InChIKeyLRYUCTUWIRAWTI-OVBKJGQJSA-N
XLogP4.64
TPSA84.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.80
LogP ≤ 54.64
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-[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-[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-[(2S)-4-[6-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167139729
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-[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-[(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-[6-(2-methylphenyl)sulfinyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843457
CID 155726521
CID 155726521
6-[8-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]naphthalen-1-yl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
CID 172550238
2-[(2S)-4-[3-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163374765
2-[4-[(6S,7S)-7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 175080291

Frequently Asked Questions

What is the IUPAC name of CID 155726561?
The IUPAC name of CID 155726561 (CID 155726561) is not available.
What is the SMILES notation for CID 155726561?
The canonical SMILES for CID 155726561 is C=CC(=O)N1CCN(C2=NC(OCC3CCCN3C)=NC(C)[C]2CC[C@H]2CCc3cc(C)ccc3S2)CC1CC#N.
What is the InChIKey of CID 155726561?
The InChIKey is LRYUCTUWIRAWTI-OVBKJGQJSA-N. The full InChI is InChI=1S/C32H43N6O2S/c1-5-30(39)38-18-17-37(20-25(38)14-15-33)31-28(12-11-27-10-9-24-19-22(2)8-13-29(24)41-27)23(3)34-32(35-31)40-21-26-7-6-16-36(26)4/h5,8,13,19,23,25-27H,1,6-7,9-12,14,16-18,20-21H2,2-4H3/t23?,25?,26?,27-/m1/s1.
What are the key properties of CID 155726561?
CID 155726561 has a molecular weight of 575.80 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155726561 is sourced from PubChem (CID 155726561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).