CID 89298178

C24H29BN6O2 — CID 89298178

IUPAC—
SMILES[B]c1cnn2c(NCc3ccc(NC(=O)C4CC4)cc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C24H29BN6O2/c25-20-15-27-31-21(13-22(29-23(20)31)30-11-2-1-3-19(30)10-12-32)26-14-16-4-8-18(9-5-16)28-24(33)17-6-7-17/h4-5,8-9,13,15,17,19,26,32H,1-3,6-7,10-12,14H2,(H,28,33)/t19-/m0/s1
InChIKeyPWJWQCLHYCGHNX-IBGZPJMESA-N
MW444.35 g/mol
LogP2.22
Rot. Bonds8

About CID 89298178

CID 89298178 (PubChem CID 89298178) has the molecular formula C24H29BN6O2 and a molecular weight of 444.35 g/mol.

Molecular Properties

Compound NameCID 89298178
PubChem CID89298178
Molecular FormulaC24H29BN6O2
Molecular Weight444.35 g/mol
Exact Mass444.24
IUPAC Name—
SMILES[B]c1cnn2c(NCc3ccc(NC(=O)C4CC4)cc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C24H29BN6O2/c25-20-15-27-31-21(13-22(29-23(20)31)30-11-2-1-3-19(30)10-12-32)26-14-16-4-8-18(9-5-16)28-24(33)17-6-7-17/h4-5,8-9,13,15,17,19,26,32H,1-3,6-7,10-12,14H2,(H,28,33)/t19-/m0/s1
InChIKeyPWJWQCLHYCGHNX-IBGZPJMESA-N
XLogP2.22
TPSA94.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 163608231
CID 163608231
CID 71148289
CID 71148289
2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl N-methylcarbamate
CID 175873921
tert-butyl 4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate
CID 171070416
2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 171070471
(E)-4-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoic acid
CID 175886700
CID 89365717
CID 89365717
4-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl-methylamino]but-2-enoic acid
CID 175874006
[1-[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
CID 90046007
2-[(2S)-1-[3-ethyl-7-[[6-[2-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methoxy]ethoxy]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 171070516
2-trimethylsilylethyl N-[2-[2-[2-[2-[2-[2-[2-[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate
CID 171081171
N-[4-[[[3-bromo-5-[[(2S)-1-hydroxy-3-methylbut-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 147303253

Frequently Asked Questions

What is the IUPAC name of CID 89298178?
The IUPAC name of CID 89298178 (CID 89298178) is not available.
What is the SMILES notation for CID 89298178?
The canonical SMILES for CID 89298178 is [B]c1cnn2c(NCc3ccc(NC(=O)C4CC4)cc3)cc(N3CCCC[C@H]3CCO)nc12.
What is the InChIKey of CID 89298178?
The InChIKey is PWJWQCLHYCGHNX-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29BN6O2/c25-20-15-27-31-21(13-22(29-23(20)31)30-11-2-1-3-19(30)10-12-32)26-14-16-4-8-18(9-5-16)28-24(33)17-6-7-17/h4-5,8-9,13,15,17,19,26,32H,1-3,6-7,10-12,14H2,(H,28,33)/t19-/m0/s1.
What are the key properties of CID 89298178?
CID 89298178 has a molecular weight of 444.35 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89298178 is sourced from PubChem (CID 89298178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).