5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H32N10O2 — CID 122540833

IUPAC5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCC(n2cc(NC(=O)c3cnn4ccc(N[C@H]5CCCC[C@H]5N)nc34)c(C(N)=O)n2)CC1
InChIInChI=1S/C23H32N10O2/c1-31-9-6-14(7-10-31)33-13-18(20(30-33)21(25)34)28-23(35)15-12-26-32-11-8-19(29-22(15)32)27-17-5-3-2-4-16(17)24/h8,11-14,16-17H,2-7,9-10,24H2,1H3,(H2,25,34)(H,27,29)(H,28,35)/t16-,17+/m1/s1
InChIKeyXUDWQGYYTJKICV-SJORKVTESA-N
MW480.58 g/mol
LogP1.23
Rot. Bonds6

About 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122540833) has the molecular formula C23H32N10O2 and a molecular weight of 480.58 g/mol. Its IUPAC name is 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122540833
Molecular FormulaC23H32N10O2
Molecular Weight480.58 g/mol
Exact Mass480.27
IUPAC Name5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCC(n2cc(NC(=O)c3cnn4ccc(N[C@H]5CCCC[C@H]5N)nc34)c(C(N)=O)n2)CC1
InChIInChI=1S/C23H32N10O2/c1-31-9-6-14(7-10-31)33-13-18(20(30-33)21(25)34)28-23(35)15-12-26-32-11-8-19(29-22(15)32)27-17-5-3-2-4-16(17)24/h8,11-14,16-17H,2-7,9-10,24H2,1H3,(H2,25,34)(H,27,29)(H,28,35)/t16-,17+/m1/s1
InChIKeyXUDWQGYYTJKICV-SJORKVTESA-N
XLogP1.23
TPSA161.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122540833) is 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCC(n2cc(NC(=O)c3cnn4ccc(N[C@H]5CCCC[C@H]5N)nc34)c(C(N)=O)n2)CC1.
What is the InChIKey of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XUDWQGYYTJKICV-SJORKVTESA-N. The full InChI is InChI=1S/C23H32N10O2/c1-31-9-6-14(7-10-31)33-13-18(20(30-33)21(25)34)28-23(35)15-12-26-32-11-8-19(29-22(15)32)27-17-5-3-2-4-16(17)24/h8,11-14,16-17H,2-7,9-10,24H2,1H3,(H2,25,34)(H,27,29)(H,28,35)/t16-,17+/m1/s1.
What are the key properties of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 480.58 g/mol, XLogP of 1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122540833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).