N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[4-(5-methoxy-2-pyridinyl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine

C22H26N6OS — CID 56952796

IUPACN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[4-(5-methoxy-2-pyridinyl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(CCCCc2cc(NCc3sc(C)nc3C)n3nccc3n2)nc1
InChIInChI=1S/C22H26N6OS/c1-15-20(30-16(2)26-15)14-24-22-12-18(27-21-10-11-25-28(21)22)7-5-4-6-17-8-9-19(29-3)13-23-17/h8-13,24H,4-7,14H2,1-3H3
InChIKeyVGMNDWIPJRWIHH-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.38
Rot. Bonds9

About N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[4-(5-methoxy-2-pyridinyl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[4-(5-methoxy-2-pyridinyl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 56952796) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[4-(5-methoxy-2-pyridinyl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[4-(5-methoxy-2-pyridinyl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID56952796
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[4-(5-methoxy-2-pyridinyl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(CCCCc2cc(NCc3sc(C)nc3C)n3nccc3n2)nc1
InChIInChI=1S/C22H26N6OS/c1-15-20(30-16(2)26-15)14-24-22-12-18(27-21-10-11-25-28(21)22)7-5-4-6-17-8-9-19(29-3)13-23-17/h8-13,24H,4-7,14H2,1-3H3
InChIKeyVGMNDWIPJRWIHH-UHFFFAOYSA-N
XLogP4.38
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[4-(5-methoxy-2-pyridinyl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[4-(5-methoxy-2-pyridinyl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 56952796) is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[4-(5-methoxy-2-pyridinyl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[4-(5-methoxy-2-pyridinyl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[4-(5-methoxy-2-pyridinyl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine is COc1ccc(CCCCc2cc(NCc3sc(C)nc3C)n3nccc3n2)nc1.
What is the InChIKey of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[4-(5-methoxy-2-pyridinyl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VGMNDWIPJRWIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-15-20(30-16(2)26-15)14-24-22-12-18(27-21-10-11-25-28(21)22)7-5-4-6-17-8-9-19(29-3)13-23-17/h8-13,24H,4-7,14H2,1-3H3.
What are the key properties of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[4-(5-methoxy-2-pyridinyl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine?
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[4-(5-methoxy-2-pyridinyl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 422.56 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[4-(5-methoxy-2-pyridinyl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 56952796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).