[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-yl)methanone

C26H39N7O — CID 140635654

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-yl)methanone
SMILESCC1NC2CCC(C(=O)N3CCCC[C@H]3c3cc4nc(N5CC[C@H](N)C5)ccn4n3)CC2C1C
InChIInChI=1S/C26H39N7O/c1-16-17(2)28-21-7-6-18(13-20(16)21)26(34)32-10-4-3-5-23(32)22-14-25-29-24(9-12-33(25)30-22)31-11-8-19(27)15-31/h9,12,14,16-21,23,28H,3-8,10-11,13,15,27H2,1-2H3/t16?,17?,18?,19-,20?,21?,23-/m0/s1
InChIKeyVYWQUFWRMFKORG-CBDWTBDVSA-N
MW465.65 g/mol
LogP2.73
Rot. Bonds3

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-yl)methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-yl)methanone (PubChem CID 140635654) has the molecular formula C26H39N7O and a molecular weight of 465.65 g/mol. Its IUPAC name is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-yl)methanone
PubChem CID140635654
Molecular FormulaC26H39N7O
Molecular Weight465.65 g/mol
Exact Mass465.32
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-yl)methanone
SMILESCC1NC2CCC(C(=O)N3CCCC[C@H]3c3cc4nc(N5CC[C@H](N)C5)ccn4n3)CC2C1C
InChIInChI=1S/C26H39N7O/c1-16-17(2)28-21-7-6-18(13-20(16)21)26(34)32-10-4-3-5-23(32)22-14-25-29-24(9-12-33(25)30-22)31-11-8-19(27)15-31/h9,12,14,16-21,23,28H,3-8,10-11,13,15,27H2,1-2H3/t16?,17?,18?,19-,20?,21?,23-/m0/s1
InChIKeyVYWQUFWRMFKORG-CBDWTBDVSA-N
XLogP2.73
TPSA91.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.65
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-yl)methanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-yl)methanone (CID 140635654) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-yl)methanone.
What is the SMILES notation for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-yl)methanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-yl)methanone is CC1NC2CCC(C(=O)N3CCCC[C@H]3c3cc4nc(N5CC[C@H](N)C5)ccn4n3)CC2C1C.
What is the InChIKey of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-yl)methanone?
The InChIKey is VYWQUFWRMFKORG-CBDWTBDVSA-N. The full InChI is InChI=1S/C26H39N7O/c1-16-17(2)28-21-7-6-18(13-20(16)21)26(34)32-10-4-3-5-23(32)22-14-25-29-24(9-12-33(25)30-22)31-11-8-19(27)15-31/h9,12,14,16-21,23,28H,3-8,10-11,13,15,27H2,1-2H3/t16?,17?,18?,19-,20?,21?,23-/m0/s1.
What are the key properties of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-yl)methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-yl)methanone has a molecular weight of 465.65 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-yl)methanone is sourced from PubChem (CID 140635654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).