[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone

C24H29N9O — CID 58029655

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cccn4c(C)nnc34)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C24H29N9O/c1-15-13-33-21(26-22(15)30-11-8-17(25)14-30)12-19(29-33)20-7-3-4-9-32(20)24(34)18-6-5-10-31-16(2)27-28-23(18)31/h5-6,10,12-13,17,20H,3-4,7-9,11,14,25H2,1-2H3/t17-,20-/m0/s1
InChIKeyMJMMNZFZYBVHGB-PXNSSMCTSA-N
MW459.56 g/mol
LogP2.29
Rot. Bonds3

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone (PubChem CID 58029655) has the molecular formula C24H29N9O and a molecular weight of 459.56 g/mol. Its IUPAC name is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone
PubChem CID58029655
Molecular FormulaC24H29N9O
Molecular Weight459.56 g/mol
Exact Mass459.25
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cccn4c(C)nnc34)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C24H29N9O/c1-15-13-33-21(26-22(15)30-11-8-17(25)14-30)12-19(29-33)20-7-3-4-9-32(20)24(34)18-6-5-10-31-16(2)27-28-23(18)31/h5-6,10,12-13,17,20H,3-4,7-9,11,14,25H2,1-2H3/t17-,20-/m0/s1
InChIKeyMJMMNZFZYBVHGB-PXNSSMCTSA-N
XLogP2.29
TPSA109.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone (CID 58029655) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone.
What is the SMILES notation for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccn4c(C)nnc34)cc2nc1N1CC[C@H](N)C1.
What is the InChIKey of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone?
The InChIKey is MJMMNZFZYBVHGB-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H29N9O/c1-15-13-33-21(26-22(15)30-11-8-17(25)14-30)12-19(29-33)20-7-3-4-9-32(20)24(34)18-6-5-10-31-16(2)27-28-23(18)31/h5-6,10,12-13,17,20H,3-4,7-9,11,14,25H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone has a molecular weight of 459.56 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone is sourced from PubChem (CID 58029655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).