acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[(2S)-2-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine;ethene;N-(1,3-thiazol-2-yl)formamide

C22H28ClN9OS — CID 143752021

IUPACacetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[(2S)-2-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine;ethene;N-(1,3-thiazol-2-yl)formamide
SMILESC#C.C=C.C[C@H]1CCCN1c1nc(Cl)nc(Nc2cc(C3CC3)[nH]n2)n1.O=CNc1nccs1
InChIInChI=1S/C14H18ClN7.C4H4N2OS.C2H4.C2H2/c1-8-3-2-6-22(8)14-18-12(15)17-13(19-14)16-11-7-10(20-21-11)9-4-5-9;7-3-6-4-5-1-2-8-4;2*1-2/h7-9H,2-6H2,1H3,(H2,16,17,18,19,20,21);1-3H,(H,5,6,7);1-2H2;1-2H/t8-;;;/m0.../s1
InChIKeyQWORBMZWUNQACZ-CZDIJEQGSA-N
MW502.05 g/mol
LogP4.62
Rot. Bonds6

About acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[(2S)-2-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine;ethene;N-(1,3-thiazol-2-yl)formamide

acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[(2S)-2-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine;ethene;N-(1,3-thiazol-2-yl)formamide (PubChem CID 143752021) has the molecular formula C22H28ClN9OS and a molecular weight of 502.05 g/mol. Its IUPAC name is acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[(2S)-2-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine;ethene;N-(1,3-thiazol-2-yl)formamide.

Molecular Properties

Compound Nameacetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[(2S)-2-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine;ethene;N-(1,3-thiazol-2-yl)formamide
PubChem CID143752021
Molecular FormulaC22H28ClN9OS
Molecular Weight502.05 g/mol
Exact Mass501.18
IUPAC Nameacetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[(2S)-2-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine;ethene;N-(1,3-thiazol-2-yl)formamide
SMILESC#C.C=C.C[C@H]1CCCN1c1nc(Cl)nc(Nc2cc(C3CC3)[nH]n2)n1.O=CNc1nccs1
InChIInChI=1S/C14H18ClN7.C4H4N2OS.C2H4.C2H2/c1-8-3-2-6-22(8)14-18-12(15)17-13(19-14)16-11-7-10(20-21-11)9-4-5-9;7-3-6-4-5-1-2-8-4;2*1-2/h7-9H,2-6H2,1H3,(H2,16,17,18,19,20,21);1-3H,(H,5,6,7);1-2H2;1-2H/t8-;;;/m0.../s1
InChIKeyQWORBMZWUNQACZ-CZDIJEQGSA-N
XLogP4.62
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.05
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(2S)-2-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine;ethene;N-(1,3-thiazol-2-yl)formamide?
The IUPAC name of acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[(2S)-2-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine;ethene;N-(1,3-thiazol-2-yl)formamide (CID 143752021) is acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[(2S)-2-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine;ethene;N-(1,3-thiazol-2-yl)formamide.
What is the SMILES notation for acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[(2S)-2-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine;ethene;N-(1,3-thiazol-2-yl)formamide?
The canonical SMILES for acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[(2S)-2-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine;ethene;N-(1,3-thiazol-2-yl)formamide is C#C.C=C.C[C@H]1CCCN1c1nc(Cl)nc(Nc2cc(C3CC3)[nH]n2)n1.O=CNc1nccs1.
What is the InChIKey of acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[(2S)-2-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine;ethene;N-(1,3-thiazol-2-yl)formamide?
The InChIKey is QWORBMZWUNQACZ-CZDIJEQGSA-N. The full InChI is InChI=1S/C14H18ClN7.C4H4N2OS.C2H4.C2H2/c1-8-3-2-6-22(8)14-18-12(15)17-13(19-14)16-11-7-10(20-21-11)9-4-5-9;7-3-6-4-5-1-2-8-4;2*1-2/h7-9H,2-6H2,1H3,(H2,16,17,18,19,20,21);1-3H,(H,5,6,7);1-2H2;1-2H/t8-;;;/m0.../s1.
What are the key properties of acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[(2S)-2-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine;ethene;N-(1,3-thiazol-2-yl)formamide?
acetylene;4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[(2S)-2-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine;ethene;N-(1,3-thiazol-2-yl)formamide has a molecular weight of 502.05 g/mol, XLogP of 4.62, 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-[(2S)-2-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine;ethene;N-(1,3-thiazol-2-yl)formamide is sourced from PubChem (CID 143752021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).