acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine;N-(5-methyl-1,3-thiazol-2-yl)formamide

C22H26ClN9OS — CID 143752067

IUPACacetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine;N-(5-methyl-1,3-thiazol-2-yl)formamide
SMILESC#C.C#C.Cc1cnc(NC=O)s1.Clc1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCCC2)n1
InChIInChI=1S/C13H16ClN7.C5H6N2OS.2C2H2/c14-11-16-12(18-13(17-11)21-5-1-2-6-21)15-10-7-9(19-20-10)8-3-4-8;1-4-2-6-5(9-4)7-3-8;2*1-2/h7-8H,1-6H2,(H2,15,16,17,18,19,20);2-3H,1H3,(H,6,7,8);2*1-2H
InChIKeyPZNPUCJIXKOUPJ-UHFFFAOYSA-N
MW500.03 g/mol
LogP3.99
Rot. Bonds6

About acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine;N-(5-methyl-1,3-thiazol-2-yl)formamide

acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine;N-(5-methyl-1,3-thiazol-2-yl)formamide (PubChem CID 143752067) has the molecular formula C22H26ClN9OS and a molecular weight of 500.03 g/mol. Its IUPAC name is acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine;N-(5-methyl-1,3-thiazol-2-yl)formamide.

Molecular Properties

Compound Nameacetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine;N-(5-methyl-1,3-thiazol-2-yl)formamide
PubChem CID143752067
Molecular FormulaC22H26ClN9OS
Molecular Weight500.03 g/mol
Exact Mass499.17
IUPAC Nameacetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine;N-(5-methyl-1,3-thiazol-2-yl)formamide
SMILESC#C.C#C.Cc1cnc(NC=O)s1.Clc1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCCC2)n1
InChIInChI=1S/C13H16ClN7.C5H6N2OS.2C2H2/c14-11-16-12(18-13(17-11)21-5-1-2-6-21)15-10-7-9(19-20-10)8-3-4-8;1-4-2-6-5(9-4)7-3-8;2*1-2/h7-8H,1-6H2,(H2,15,16,17,18,19,20);2-3H,1H3,(H,6,7,8);2*1-2H
InChIKeyPZNPUCJIXKOUPJ-UHFFFAOYSA-N
XLogP3.99
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.03
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine;N-(5-methyl-1,3-thiazol-2-yl)formamide?
The IUPAC name of acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine;N-(5-methyl-1,3-thiazol-2-yl)formamide (CID 143752067) is acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine;N-(5-methyl-1,3-thiazol-2-yl)formamide.
What is the SMILES notation for acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine;N-(5-methyl-1,3-thiazol-2-yl)formamide?
The canonical SMILES for acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine;N-(5-methyl-1,3-thiazol-2-yl)formamide is C#C.C#C.Cc1cnc(NC=O)s1.Clc1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCCC2)n1.
What is the InChIKey of acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine;N-(5-methyl-1,3-thiazol-2-yl)formamide?
The InChIKey is PZNPUCJIXKOUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN7.C5H6N2OS.2C2H2/c14-11-16-12(18-13(17-11)21-5-1-2-6-21)15-10-7-9(19-20-10)8-3-4-8;1-4-2-6-5(9-4)7-3-8;2*1-2/h7-8H,1-6H2,(H2,15,16,17,18,19,20);2-3H,1H3,(H,6,7,8);2*1-2H.
What are the key properties of acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine;N-(5-methyl-1,3-thiazol-2-yl)formamide?
acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine;N-(5-methyl-1,3-thiazol-2-yl)formamide has a molecular weight of 500.03 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine;N-(5-methyl-1,3-thiazol-2-yl)formamide is sourced from PubChem (CID 143752067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).