3-[5-methyl-7-oxo-2-[(3R)-1-(1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-propan-2-ylpropanamide

C21H26N6O3S — CID 124962320

IUPAC3-[5-methyl-7-oxo-2-[(3R)-1-(1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-propan-2-ylpropanamide
SMILESCc1nc2cc([C@@H]3CCN(C(=O)c4cnsc4)C3)[nH]n2c(=O)c1CCC(=O)NC(C)C
InChIInChI=1S/C21H26N6O3S/c1-12(2)23-19(28)5-4-16-13(3)24-18-8-17(25-27(18)21(16)30)14-6-7-26(10-14)20(29)15-9-22-31-11-15/h8-9,11-12,14,25H,4-7,10H2,1-3H3,(H,23,28)/t14-/m1/s1
InChIKeyHHEJSYVWQTXERY-CQSZACIVSA-N
MW442.55 g/mol
LogP1.87
Rot. Bonds6

About 3-[5-methyl-7-oxo-2-[(3R)-1-(1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-propan-2-ylpropanamide

3-[5-methyl-7-oxo-2-[(3R)-1-(1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-propan-2-ylpropanamide (PubChem CID 124962320) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 3-[5-methyl-7-oxo-2-[(3R)-1-(1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[5-methyl-7-oxo-2-[(3R)-1-(1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-propan-2-ylpropanamide
PubChem CID124962320
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name3-[5-methyl-7-oxo-2-[(3R)-1-(1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-propan-2-ylpropanamide
SMILESCc1nc2cc([C@@H]3CCN(C(=O)c4cnsc4)C3)[nH]n2c(=O)c1CCC(=O)NC(C)C
InChIInChI=1S/C21H26N6O3S/c1-12(2)23-19(28)5-4-16-13(3)24-18-8-17(25-27(18)21(16)30)14-6-7-26(10-14)20(29)15-9-22-31-11-15/h8-9,11-12,14,25H,4-7,10H2,1-3H3,(H,23,28)/t14-/m1/s1
InChIKeyHHEJSYVWQTXERY-CQSZACIVSA-N
XLogP1.87
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-7-oxo-2-[(3R)-1-(1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[5-methyl-7-oxo-2-[(3R)-1-(1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-propan-2-ylpropanamide (CID 124962320) is 3-[5-methyl-7-oxo-2-[(3R)-1-(1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[5-methyl-7-oxo-2-[(3R)-1-(1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[5-methyl-7-oxo-2-[(3R)-1-(1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-propan-2-ylpropanamide is Cc1nc2cc([C@@H]3CCN(C(=O)c4cnsc4)C3)[nH]n2c(=O)c1CCC(=O)NC(C)C.
What is the InChIKey of 3-[5-methyl-7-oxo-2-[(3R)-1-(1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-propan-2-ylpropanamide?
The InChIKey is HHEJSYVWQTXERY-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-12(2)23-19(28)5-4-16-13(3)24-18-8-17(25-27(18)21(16)30)14-6-7-26(10-14)20(29)15-9-22-31-11-15/h8-9,11-12,14,25H,4-7,10H2,1-3H3,(H,23,28)/t14-/m1/s1.
What are the key properties of 3-[5-methyl-7-oxo-2-[(3R)-1-(1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-propan-2-ylpropanamide?
3-[5-methyl-7-oxo-2-[(3R)-1-(1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-propan-2-ylpropanamide has a molecular weight of 442.55 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-7-oxo-2-[(3R)-1-(1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 124962320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).