N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide

C19H26N8OS — CID 86881022

IUPACN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCn1ncc2c(N3CCN(C(=O)NCc4csc(C(C)(C)C)n4)CC3)ncnc21
InChIInChI=1S/C19H26N8OS/c1-19(2,3)17-24-13(11-29-17)9-20-18(28)27-7-5-26(6-8-27)16-14-10-23-25(4)15(14)21-12-22-16/h10-12H,5-9H2,1-4H3,(H,20,28)
InChIKeyDDSLGSCIPFHRKY-UHFFFAOYSA-N
MW414.54 g/mol
LogP2.15
Rot. Bonds3

About N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 86881022) has the molecular formula C19H26N8OS and a molecular weight of 414.54 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID86881022
Molecular FormulaC19H26N8OS
Molecular Weight414.54 g/mol
Exact Mass414.20
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCn1ncc2c(N3CCN(C(=O)NCc4csc(C(C)(C)C)n4)CC3)ncnc21
InChIInChI=1S/C19H26N8OS/c1-19(2,3)17-24-13(11-29-17)9-20-18(28)27-7-5-26(6-8-27)16-14-10-23-25(4)15(14)21-12-22-16/h10-12H,5-9H2,1-4H3,(H,20,28)
InChIKeyDDSLGSCIPFHRKY-UHFFFAOYSA-N
XLogP2.15
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-amino-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 119840120
1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone
CID 31123489
1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-piperidin-1-ylethanone
CID 32712917
4-(methylamino)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119840099
1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 16617347
[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 87002483
(5-methylpyrazin-2-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 29327180
[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 163358224
(1-aminocyclopentyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 119840114
2-(4-chlorophenyl)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 16589637
4-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-ol
CID 110931563
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 86880037

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 86881022) is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide is Cn1ncc2c(N3CCN(C(=O)NCc4csc(C(C)(C)C)n4)CC3)ncnc21.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is DDSLGSCIPFHRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8OS/c1-19(2,3)17-24-13(11-29-17)9-20-18(28)27-7-5-26(6-8-27)16-14-10-23-25(4)15(14)21-12-22-16/h10-12H,5-9H2,1-4H3,(H,20,28).
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 414.54 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 86881022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).