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

C20H26FN7O — CID 146113536

IUPAC[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCN(c3ncccc3F)CC2)nc(N2CC[C@@H](N)C2)c1C
InChIInChI=1S/C20H26FN7O/c1-13-14(2)24-17(25-18(13)28-7-5-15(22)12-28)20(29)27-10-8-26(9-11-27)19-16(21)4-3-6-23-19/h3-4,6,15H,5,7-12,22H2,1-2H3/t15-/m1/s1
InChIKeyCPBFPRDBMGSVHJ-OAHLLOKOSA-N
MW399.47 g/mol
LogP1.13
Rot. Bonds3

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

[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 146113536) has the molecular formula C20H26FN7O and a molecular weight of 399.47 g/mol. Its IUPAC name is [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID146113536
Molecular FormulaC20H26FN7O
Molecular Weight399.47 g/mol
Exact Mass399.22
IUPAC Name[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCN(c3ncccc3F)CC2)nc(N2CC[C@@H](N)C2)c1C
InChIInChI=1S/C20H26FN7O/c1-13-14(2)24-17(25-18(13)28-7-5-15(22)12-28)20(29)27-10-8-26(9-11-27)19-16(21)4-3-6-23-19/h3-4,6,15H,5,7-12,22H2,1-2H3/t15-/m1/s1
InChIKeyCPBFPRDBMGSVHJ-OAHLLOKOSA-N
XLogP1.13
TPSA91.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 146153943
[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 146153945
[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 146150377
[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 167849246
[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(9-azaspiro[5.6]dodecan-9-yl)methanone
CID 146101170
[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[8-(dimethylamino)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone
CID 154800894
[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-azaspiro[4.6]undecan-7-yl)methanone
CID 154794358
[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 167888827
[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(6,6-dimethyl-1,4-oxazepan-4-yl)methanone
CID 146113579
4-[(3R)-3-aminopyrrolidin-1-yl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidine-2-carboxamide
CID 146113271
4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(2,4-difluorophenyl)ethyl]-N,5,6-trimethylpyrimidine-2-carboxamide
CID 154799240
4-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2-ethoxyphenyl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide
CID 154793812

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]methanone (CID 146113536) is [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]methanone is Cc1nc(C(=O)N2CCN(c3ncccc3F)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-(3-fluoro-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is CPBFPRDBMGSVHJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26FN7O/c1-13-14(2)24-17(25-18(13)28-7-5-15(22)12-28)20(29)27-10-8-26(9-11-27)19-16(21)4-3-6-23-19/h3-4,6,15H,5,7-12,22H2,1-2H3/t15-/m1/s1.
What are the key properties of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]methanone?
[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 399.47 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 146113536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).