CID 145001795

C27H32N5O2S+ — CID 145001795

IUPAC—
SMILESCC(C)[S+](=O)(O)c1cccc(-c2cnn3cc(-c4ccc(N5[C@H](C)CNC[C@@H]5C)cc4)cnc23)c1
InChIInChI=1S/C27H31N5O2S/c1-18(2)35(33,34)25-7-5-6-22(12-25)26-16-30-31-17-23(15-29-27(26)31)21-8-10-24(11-9-21)32-19(3)13-28-14-20(32)4/h5-12,15-20,28H,13-14H2,1-4H3/p+1/t19-,20+
InChIKeyIBCLLOGWOZYLNF-BGYRXZFFSA-O
MW490.65 g/mol
LogP4.99
Rot. Bonds5

About CID 145001795

CID 145001795 (PubChem CID 145001795) has the molecular formula C27H32N5O2S+ and a molecular weight of 490.65 g/mol.

Molecular Properties

Compound NameCID 145001795
PubChem CID145001795
Molecular FormulaC27H32N5O2S+
Molecular Weight490.65 g/mol
Exact Mass490.23
IUPAC Name—
SMILESCC(C)[S+](=O)(O)c1cccc(-c2cnn3cc(-c4ccc(N5[C@H](C)CNC[C@@H]5C)cc4)cnc23)c1
InChIInChI=1S/C27H31N5O2S/c1-18(2)35(33,34)25-7-5-6-22(12-25)26-16-30-31-17-23(15-29-27(26)31)21-8-10-24(11-9-21)32-19(3)13-28-14-20(32)4/h5-12,15-20,28H,13-14H2,1-4H3/p+1/t19-,20+
InChIKeyIBCLLOGWOZYLNF-BGYRXZFFSA-O
XLogP4.99
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 145001795 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 145001644
CID 145001644
1-[3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone
CID 167544562
3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile
CID 118665023
cyclopropyl-[3-[6-[4-[(2S,6R)-2-ethenyl-6-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol
CID 163541334
5-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile
CID 167058490
4-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline
CID 123842835
2-deuterio-5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 118894261
6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidine
CID 118664822
CID 145001680
CID 145001680
N-[3-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(Z)-prop-1-enyl]phenyl]formamide;methoxymethane
CID 144728091
ethane;1-[3-[6-(4-piperidin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol
CID 145001697
5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;5-[6-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
CID 158733425

Frequently Asked Questions

What is the IUPAC name of CID 145001795?
The IUPAC name of CID 145001795 (CID 145001795) is not available.
What is the SMILES notation for CID 145001795?
The canonical SMILES for CID 145001795 is CC(C)[S+](=O)(O)c1cccc(-c2cnn3cc(-c4ccc(N5[C@H](C)CNC[C@@H]5C)cc4)cnc23)c1.
What is the InChIKey of CID 145001795?
The InChIKey is IBCLLOGWOZYLNF-BGYRXZFFSA-O. The full InChI is InChI=1S/C27H31N5O2S/c1-18(2)35(33,34)25-7-5-6-22(12-25)26-16-30-31-17-23(15-29-27(26)31)21-8-10-24(11-9-21)32-19(3)13-28-14-20(32)4/h5-12,15-20,28H,13-14H2,1-4H3/p+1/t19-,20+.
What are the key properties of CID 145001795?
CID 145001795 has a molecular weight of 490.65 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145001795 is sourced from PubChem (CID 145001795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).