N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-3-ylacetamide

C30H25N7OS — CID 68680812

IUPACN-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-3-ylacetamide
SMILESNCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5ccsc5)c4)nn4ccccc34)n2)c1
InChIInChI=1S/C30H25N7OS/c31-18-20-5-3-7-23(15-20)34-30-32-12-10-25(35-30)28-26-9-1-2-13-37(26)36-29(28)22-6-4-8-24(17-22)33-27(38)16-21-11-14-39-19-21/h1-15,17,19H,16,18,31H2,(H,33,38)(H,32,34,35)
InChIKeyUFFNYBPEXQIKEL-UHFFFAOYSA-N
MW531.65 g/mol
LogP5.90
Rot. Bonds8

About N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-3-ylacetamide

N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-3-ylacetamide (PubChem CID 68680812) has the molecular formula C30H25N7OS and a molecular weight of 531.65 g/mol. Its IUPAC name is N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-3-ylacetamide
PubChem CID68680812
Molecular FormulaC30H25N7OS
Molecular Weight531.65 g/mol
Exact Mass531.18
IUPAC NameN-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-3-ylacetamide
SMILESNCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5ccsc5)c4)nn4ccccc34)n2)c1
InChIInChI=1S/C30H25N7OS/c31-18-20-5-3-7-23(15-20)34-30-32-12-10-25(35-30)28-26-9-1-2-13-37(26)36-29(28)22-6-4-8-24(17-22)33-27(38)16-21-11-14-39-19-21/h1-15,17,19H,16,18,31H2,(H,33,38)(H,32,34,35)
InChIKeyUFFNYBPEXQIKEL-UHFFFAOYSA-N
XLogP5.90
TPSA110.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-3-ylacetamide (CID 68680812) is N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-3-ylacetamide is NCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5ccsc5)c4)nn4ccccc34)n2)c1.
What is the InChIKey of N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-3-ylacetamide?
The InChIKey is UFFNYBPEXQIKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N7OS/c31-18-20-5-3-7-23(15-20)34-30-32-12-10-25(35-30)28-26-9-1-2-13-37(26)36-29(28)22-6-4-8-24(17-22)33-27(38)16-21-11-14-39-19-21/h1-15,17,19H,16,18,31H2,(H,33,38)(H,32,34,35).
What are the key properties of N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-3-ylacetamide?
N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-3-ylacetamide has a molecular weight of 531.65 g/mol, XLogP of 5.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 68680812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).