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

C23H26Cl2N6O — CID 58029701

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(Cl)cc3Cl)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C23H26Cl2N6O/c1-14-12-31-21(27-22(14)29-9-7-16(26)13-29)11-19(28-31)20-4-2-3-8-30(20)23(32)17-6-5-15(24)10-18(17)25/h5-6,10-12,16,20H,2-4,7-9,13,26H2,1H3/t16-,20-/m0/s1
InChIKeyYGPOYOUCMHYXRB-JXFKEZNVSA-N
MW473.41 g/mol
LogP4.25
Rot. Bonds3

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

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone (PubChem CID 58029701) has the molecular formula C23H26Cl2N6O and a molecular weight of 473.41 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]-(2,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone
PubChem CID58029701
Molecular FormulaC23H26Cl2N6O
Molecular Weight473.41 g/mol
Exact Mass472.15
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(Cl)cc3Cl)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C23H26Cl2N6O/c1-14-12-31-21(27-22(14)29-9-7-16(26)13-29)11-19(28-31)20-4-2-3-8-30(20)23(32)17-6-5-15(24)10-18(17)25/h5-6,10-12,16,20H,2-4,7-9,13,26H2,1H3/t16-,20-/m0/s1
InChIKeyYGPOYOUCMHYXRB-JXFKEZNVSA-N
XLogP4.25
TPSA79.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 76668315
(2-amino-5-chlorophenyl)-[(2S)-2-[5-[(3R)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 118913313
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 58030137
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5-difluoro-2-methylphenyl)methanone
CID 123513408
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 58029877
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 58029869
5-(3-aminopyrrolidin-1-yl)-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine
CID 139420417
propan-2-yl N-[2-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate
CID 76668199
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfanyl-2-fluorophenyl)methanone
CID 131996314
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 76668009
N-[3-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]thiophen-2-yl]acetamide
CID 76668405
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,5-trifluorophenyl)methanone
CID 70652702

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]-(2,4-dichlorophenyl)methanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone (CID 58029701) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dichlorophenyl)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]-(2,4-dichlorophenyl)methanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(Cl)cc3Cl)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]-(2,4-dichlorophenyl)methanone?
The InChIKey is YGPOYOUCMHYXRB-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H26Cl2N6O/c1-14-12-31-21(27-22(14)29-9-7-16(26)13-29)11-19(28-31)20-4-2-3-8-30(20)23(32)17-6-5-15(24)10-18(17)25/h5-6,10-12,16,20H,2-4,7-9,13,26H2,1H3/t16-,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]-(2,4-dichlorophenyl)methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone has a molecular weight of 473.41 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]-(2,4-dichlorophenyl)methanone is sourced from PubChem (CID 58029701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).