[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4,4-difluoroazepan-1-yl)methanone

C17H25F2N5O — CID 146101180

IUPAC[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4,4-difluoroazepan-1-yl)methanone
SMILESCc1nc(C(=O)N2CCCC(F)(F)CC2)nc(N2CC[C@@H](N)C2)c1C
InChIInChI=1S/C17H25F2N5O/c1-11-12(2)21-14(22-15(11)24-8-4-13(20)10-24)16(25)23-7-3-5-17(18,19)6-9-23/h13H,3-10,20H2,1-2H3/t13-/m1/s1
InChIKeyONAMMDNDGDWYSZ-CYBMUJFWSA-N
MW353.42 g/mol
LogP1.89
Rot. Bonds2

About [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4,4-difluoroazepan-1-yl)methanone

[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4,4-difluoroazepan-1-yl)methanone (PubChem CID 146101180) has the molecular formula C17H25F2N5O and a molecular weight of 353.42 g/mol. Its IUPAC name is [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4,4-difluoroazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4,4-difluoroazepan-1-yl)methanone
PubChem CID146101180
Molecular FormulaC17H25F2N5O
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Name[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4,4-difluoroazepan-1-yl)methanone
SMILESCc1nc(C(=O)N2CCCC(F)(F)CC2)nc(N2CC[C@@H](N)C2)c1C
InChIInChI=1S/C17H25F2N5O/c1-11-12(2)21-14(22-15(11)24-8-4-13(20)10-24)16(25)23-7-3-5-17(18,19)6-9-23/h13H,3-10,20H2,1-2H3/t13-/m1/s1
InChIKeyONAMMDNDGDWYSZ-CYBMUJFWSA-N
XLogP1.89
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-amino-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
CID 70710527
(2S,4R)-4-amino-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-N,N-diethylpyrrolidine-2-carboxamide
CID 70727940
(4R)-4-amino-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N,N-diethyl-L-prolinamide
CID 70766730
4-[(3R)-3-aminopyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
CID 165671954
(3S)-3-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]pyrrolidin-2-one
CID 95144260
(9S)-3-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide
CID 135370659
(9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide
CID 135370660
4-(Cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-3-isopropyl-1,4-diazepan-5-one
CID 56876664
N-cyclopropyl-4-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-2-piperazinecarboxamide
CID 56889561
5-Ethyl-4-methyl-6-[4-(trifluoroacetyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
CID 72882711
1-(Trifluoroacetyl)-4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepane
CID 72910880
(3R)-4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95556247

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4,4-difluoroazepan-1-yl)methanone?
The IUPAC name of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4,4-difluoroazepan-1-yl)methanone (CID 146101180) is [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4,4-difluoroazepan-1-yl)methanone.
What is the SMILES notation for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4,4-difluoroazepan-1-yl)methanone?
The canonical SMILES for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4,4-difluoroazepan-1-yl)methanone is Cc1nc(C(=O)N2CCCC(F)(F)CC2)nc(N2CC[C@@H](N)C2)c1C.
What is the InChIKey of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4,4-difluoroazepan-1-yl)methanone?
The InChIKey is ONAMMDNDGDWYSZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25F2N5O/c1-11-12(2)21-14(22-15(11)24-8-4-13(20)10-24)16(25)23-7-3-5-17(18,19)6-9-23/h13H,3-10,20H2,1-2H3/t13-/m1/s1.
What are the key properties of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4,4-difluoroazepan-1-yl)methanone?
[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4,4-difluoroazepan-1-yl)methanone has a molecular weight of 353.42 g/mol, XLogP of 1.89, 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]-(4,4-difluoroazepan-1-yl)methanone is sourced from PubChem (CID 146101180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).