4-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfinic acid

C21H26N6O4S — CID 70961380

IUPAC4-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfinic acid
SMILESCc1cc2nc(NC(=O)c3ccc(C(C)(C)O)cc3)cc(N3CCN(S(=O)O)CC3)n2n1
InChIInChI=1S/C21H26N6O4S/c1-14-12-18-22-17(23-20(28)15-4-6-16(7-5-15)21(2,3)29)13-19(27(18)24-14)25-8-10-26(11-9-25)32(30)31/h4-7,12-13,29H,8-11H2,1-3H3,(H,30,31)(H,22,23,28)
InChIKeyVJBVXPXYDZYZMQ-UHFFFAOYSA-N
MW458.54 g/mol
LogP1.78
Rot. Bonds5

About 4-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfinic acid

4-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfinic acid (PubChem CID 70961380) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfinic acid.

Molecular Properties

Compound Name4-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfinic acid
PubChem CID70961380
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Name4-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfinic acid
SMILESCc1cc2nc(NC(=O)c3ccc(C(C)(C)O)cc3)cc(N3CCN(S(=O)O)CC3)n2n1
InChIInChI=1S/C21H26N6O4S/c1-14-12-18-22-17(23-20(28)15-4-6-16(7-5-15)21(2,3)29)13-19(27(18)24-14)25-8-10-26(11-9-25)32(30)31/h4-7,12-13,29H,8-11H2,1-3H3,(H,30,31)(H,22,23,28)
InChIKeyVJBVXPXYDZYZMQ-UHFFFAOYSA-N
XLogP1.78
TPSA123.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[7-[4-(carbamoylamino)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide
CID 67064490
N-ethyl-1-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide
CID 66896932
N-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide
CID 67064656
4-(2-hydroxypropan-2-yl)-N-(7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)benzamide
CID 143873056
N-[7-(5-chlorothiophen-2-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide
CID 67064650
N-[7-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide
CID 66878496
4-(2-hydroxypropan-2-yl)-N-[2-methyl-7-(1,4-oxazepan-4-yl)pyrazolo[1,5-c]pyrimidin-5-yl]benzamide
CID 67064649
N-[7-[4-(carbamoylamino)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(trifluoromethoxy)benzamide
CID 67064143
N-[7-[3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide
CID 67064055
4-[(2S)-1,2-dihydroxypropan-2-yl]-N-(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)benzamide
CID 51348183
(3S)-1-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide
CID 67064280
N-[1-[5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]cyclopropanecarboxamide
CID 58207056

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfinic acid?
The IUPAC name of 4-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfinic acid (CID 70961380) is 4-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfinic acid.
What is the SMILES notation for 4-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfinic acid?
The canonical SMILES for 4-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfinic acid is Cc1cc2nc(NC(=O)c3ccc(C(C)(C)O)cc3)cc(N3CCN(S(=O)O)CC3)n2n1.
What is the InChIKey of 4-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfinic acid?
The InChIKey is VJBVXPXYDZYZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-14-12-18-22-17(23-20(28)15-4-6-16(7-5-15)21(2,3)29)13-19(27(18)24-14)25-8-10-26(11-9-25)32(30)31/h4-7,12-13,29H,8-11H2,1-3H3,(H,30,31)(H,22,23,28).
What are the key properties of 4-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfinic acid?
4-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfinic acid has a molecular weight of 458.54 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfinic acid is sourced from PubChem (CID 70961380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).