[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-azaspiro[4.6]undecan-7-yl)methanone

C21H33N5O — CID 154794358

IUPAC[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-azaspiro[4.6]undecan-7-yl)methanone
SMILESCc1nc(C(=O)N2CCCCC3(CCCC3)C2)nc(N2CC[C@@H](N)C2)c1C
InChIInChI=1S/C21H33N5O/c1-15-16(2)23-18(24-19(15)25-12-7-17(22)13-25)20(27)26-11-6-5-10-21(14-26)8-3-4-9-21/h17H,3-14,22H2,1-2H3/t17-/m1/s1
InChIKeyLNLLKTYJIBCWDH-QGZVFWFLSA-N
MW371.53 g/mol
LogP2.82
Rot. Bonds2

About [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-azaspiro[4.6]undecan-7-yl)methanone

[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-azaspiro[4.6]undecan-7-yl)methanone (PubChem CID 154794358) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-azaspiro[4.6]undecan-7-yl)methanone.

Molecular Properties

Compound Name[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-azaspiro[4.6]undecan-7-yl)methanone
PubChem CID154794358
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-azaspiro[4.6]undecan-7-yl)methanone
SMILESCc1nc(C(=O)N2CCCCC3(CCCC3)C2)nc(N2CC[C@@H](N)C2)c1C
InChIInChI=1S/C21H33N5O/c1-15-16(2)23-18(24-19(15)25-12-7-17(22)13-25)20(27)26-11-6-5-10-21(14-26)8-3-4-9-21/h17H,3-14,22H2,1-2H3/t17-/m1/s1
InChIKeyLNLLKTYJIBCWDH-QGZVFWFLSA-N
XLogP2.82
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-azaspiro[4.6]undecan-7-yl)methanone?
The IUPAC name of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-azaspiro[4.6]undecan-7-yl)methanone (CID 154794358) is [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-azaspiro[4.6]undecan-7-yl)methanone.
What is the SMILES notation for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-azaspiro[4.6]undecan-7-yl)methanone?
The canonical SMILES for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-azaspiro[4.6]undecan-7-yl)methanone is Cc1nc(C(=O)N2CCCCC3(CCCC3)C2)nc(N2CC[C@@H](N)C2)c1C.
What is the InChIKey of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-azaspiro[4.6]undecan-7-yl)methanone?
The InChIKey is LNLLKTYJIBCWDH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H33N5O/c1-15-16(2)23-18(24-19(15)25-12-7-17(22)13-25)20(27)26-11-6-5-10-21(14-26)8-3-4-9-21/h17H,3-14,22H2,1-2H3/t17-/m1/s1.
What are the key properties of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-azaspiro[4.6]undecan-7-yl)methanone?
[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-azaspiro[4.6]undecan-7-yl)methanone has a molecular weight of 371.53 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-azaspiro[4.6]undecan-7-yl)methanone is sourced from PubChem (CID 154794358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).