[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(9-azaspiro[5.6]dodecan-9-yl)methanone

C22H35N5O — CID 146101170

IUPAC[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(9-azaspiro[5.6]dodecan-9-yl)methanone
SMILESCc1nc(C(=O)N2CCCC3(CCCCC3)CC2)nc(N2CC[C@@H](N)C2)c1C
InChIInChI=1S/C22H35N5O/c1-16-17(2)24-19(25-20(16)27-13-7-18(23)15-27)21(28)26-12-6-10-22(11-14-26)8-4-3-5-9-22/h18H,3-15,23H2,1-2H3/t18-/m1/s1
InChIKeyNAYLMMYYFIQTAS-GOSISDBHSA-N
MW385.56 g/mol
LogP3.21
Rot. Bonds2

About [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(9-azaspiro[5.6]dodecan-9-yl)methanone

[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(9-azaspiro[5.6]dodecan-9-yl)methanone (PubChem CID 146101170) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(9-azaspiro[5.6]dodecan-9-yl)methanone.

Molecular Properties

Compound Name[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(9-azaspiro[5.6]dodecan-9-yl)methanone
PubChem CID146101170
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(9-azaspiro[5.6]dodecan-9-yl)methanone
SMILESCc1nc(C(=O)N2CCCC3(CCCCC3)CC2)nc(N2CC[C@@H](N)C2)c1C
InChIInChI=1S/C22H35N5O/c1-16-17(2)24-19(25-20(16)27-13-7-18(23)15-27)21(28)26-12-6-10-22(11-14-26)8-4-3-5-9-22/h18H,3-15,23H2,1-2H3/t18-/m1/s1
InChIKeyNAYLMMYYFIQTAS-GOSISDBHSA-N
XLogP3.21
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 53.21
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]-(9-azaspiro[5.6]dodecan-9-yl)methanone?
The IUPAC name of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(9-azaspiro[5.6]dodecan-9-yl)methanone (CID 146101170) is [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(9-azaspiro[5.6]dodecan-9-yl)methanone.
What is the SMILES notation for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(9-azaspiro[5.6]dodecan-9-yl)methanone?
The canonical SMILES for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(9-azaspiro[5.6]dodecan-9-yl)methanone is Cc1nc(C(=O)N2CCCC3(CCCCC3)CC2)nc(N2CC[C@@H](N)C2)c1C.
What is the InChIKey of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(9-azaspiro[5.6]dodecan-9-yl)methanone?
The InChIKey is NAYLMMYYFIQTAS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H35N5O/c1-16-17(2)24-19(25-20(16)27-13-7-18(23)15-27)21(28)26-12-6-10-22(11-14-26)8-4-3-5-9-22/h18H,3-15,23H2,1-2H3/t18-/m1/s1.
What are the key properties of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(9-azaspiro[5.6]dodecan-9-yl)methanone?
[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(9-azaspiro[5.6]dodecan-9-yl)methanone has a molecular weight of 385.56 g/mol, XLogP of 3.21, 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]-(9-azaspiro[5.6]dodecan-9-yl)methanone is sourced from PubChem (CID 146101170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).