CID 136633878

C25H27BN5O2S — CID 136633878

IUPAC—
SMILESC[B]c1cnn2c(NCC3CCN(C(=O)Cc4ccsc4)CC3)cc(-c3ccccc3O)nc12
InChIInChI=1S/C25H27BN5O2S/c1-26-20-15-28-31-23(13-21(29-25(20)31)19-4-2-3-5-22(19)32)27-14-17-6-9-30(10-7-17)24(33)12-18-8-11-34-16-18/h2-5,8,11,13,15-17,27,32H,6-7,9-10,12,14H2,1H3
InChIKeySXMTWXPZLQBFHR-UHFFFAOYSA-N
MW472.40 g/mol
LogP3.43
Rot. Bonds7

About CID 136633878

CID 136633878 (PubChem CID 136633878) has the molecular formula C25H27BN5O2S and a molecular weight of 472.40 g/mol.

Molecular Properties

Compound NameCID 136633878
PubChem CID136633878
Molecular FormulaC25H27BN5O2S
Molecular Weight472.40 g/mol
Exact Mass472.20
IUPAC Name—
SMILESC[B]c1cnn2c(NCC3CCN(C(=O)Cc4ccsc4)CC3)cc(-c3ccccc3O)nc12
InChIInChI=1S/C25H27BN5O2S/c1-26-20-15-28-31-23(13-21(29-25(20)31)19-4-2-3-5-22(19)32)27-14-17-6-9-30(10-7-17)24(33)12-18-8-11-34-16-18/h2-5,8,11,13,15-17,27,32H,6-7,9-10,12,14H2,1H3
InChIKeySXMTWXPZLQBFHR-UHFFFAOYSA-N
XLogP3.43
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 21065497
4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxamide
CID 21066310
4-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzene-1,2-diol
CID 145499769
[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 21066278
CID 136594029
CID 136594029
1-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopropylethanone
CID 163895285
2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol
CID 142871017
1-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 118771293
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 59511659
[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 143442073
1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane
CID 142871505
3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 143440863

Frequently Asked Questions

What is the IUPAC name of CID 136633878?
The IUPAC name of CID 136633878 (CID 136633878) is not available.
What is the SMILES notation for CID 136633878?
The canonical SMILES for CID 136633878 is C[B]c1cnn2c(NCC3CCN(C(=O)Cc4ccsc4)CC3)cc(-c3ccccc3O)nc12.
What is the InChIKey of CID 136633878?
The InChIKey is SXMTWXPZLQBFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BN5O2S/c1-26-20-15-28-31-23(13-21(29-25(20)31)19-4-2-3-5-22(19)32)27-14-17-6-9-30(10-7-17)24(33)12-18-8-11-34-16-18/h2-5,8,11,13,15-17,27,32H,6-7,9-10,12,14H2,1H3.
What are the key properties of CID 136633878?
CID 136633878 has a molecular weight of 472.40 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136633878 is sourced from PubChem (CID 136633878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).