5-[[(3R,4R)-4-aminooxan-3-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C17H21N9O3 — CID 122540838

IUPAC5-[[(3R,4R)-4-aminooxan-3-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3ccc(N[C@H]4COCC[C@H]4N)nc23)c(C(N)=O)n1
InChIInChI=1S/C17H21N9O3/c1-25-7-11(14(24-25)15(19)27)22-17(28)9-6-20-26-4-2-13(23-16(9)26)21-12-8-29-5-3-10(12)18/h2,4,6-7,10,12H,3,5,8,18H2,1H3,(H2,19,27)(H,21,23)(H,22,28)/t10-,12+/m1/s1
InChIKeyJSBSNNAXBINVLG-PWSUYJOCSA-N
MW399.42 g/mol
LogP-0.66
Rot. Bonds5

About 5-[[(3R,4R)-4-aminooxan-3-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[[(3R,4R)-4-aminooxan-3-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122540838) has the molecular formula C17H21N9O3 and a molecular weight of 399.42 g/mol. Its IUPAC name is 5-[[(3R,4R)-4-aminooxan-3-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(3R,4R)-4-aminooxan-3-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122540838
Molecular FormulaC17H21N9O3
Molecular Weight399.42 g/mol
Exact Mass399.18
IUPAC Name5-[[(3R,4R)-4-aminooxan-3-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3ccc(N[C@H]4COCC[C@H]4N)nc23)c(C(N)=O)n1
InChIInChI=1S/C17H21N9O3/c1-25-7-11(14(24-25)15(19)27)22-17(28)9-6-20-26-4-2-13(23-16(9)26)21-12-8-29-5-3-10(12)18/h2,4,6-7,10,12H,3,5,8,18H2,1H3,(H2,19,27)(H,21,23)(H,22,28)/t10-,12+/m1/s1
InChIKeyJSBSNNAXBINVLG-PWSUYJOCSA-N
XLogP-0.66
TPSA167.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4R)-4-aminooxan-3-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(3R,4R)-4-aminooxan-3-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122540838) is 5-[[(3R,4R)-4-aminooxan-3-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[(3R,4R)-4-aminooxan-3-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(3R,4R)-4-aminooxan-3-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)c2cnn3ccc(N[C@H]4COCC[C@H]4N)nc23)c(C(N)=O)n1.
What is the InChIKey of 5-[[(3R,4R)-4-aminooxan-3-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JSBSNNAXBINVLG-PWSUYJOCSA-N. The full InChI is InChI=1S/C17H21N9O3/c1-25-7-11(14(24-25)15(19)27)22-17(28)9-6-20-26-4-2-13(23-16(9)26)21-12-8-29-5-3-10(12)18/h2,4,6-7,10,12H,3,5,8,18H2,1H3,(H2,19,27)(H,21,23)(H,22,28)/t10-,12+/m1/s1.
What are the key properties of 5-[[(3R,4R)-4-aminooxan-3-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(3R,4R)-4-aminooxan-3-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 399.42 g/mol, XLogP of -0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,4R)-4-aminooxan-3-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122540838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).