4-[(2S,4S)-2-[[(3-chloro-2-pyridinyl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine

C18H24ClFN6 — CID 126836456

IUPAC4-[(2S,4S)-2-[[(3-chloro-2-pyridinyl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(Cc1ncccc1Cl)C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1
InChIInChI=1S/C18H24ClFN6/c1-24(2)18-22-8-6-17(23-18)26-10-13(20)9-14(26)11-25(3)12-16-15(19)5-4-7-21-16/h4-8,13-14H,9-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyMFUJOLCEKCDSIG-KBPBESRZSA-N
MW378.88 g/mol
LogP2.64
Rot. Bonds6

About 4-[(2S,4S)-2-[[(3-chloro-2-pyridinyl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine

4-[(2S,4S)-2-[[(3-chloro-2-pyridinyl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 126836456) has the molecular formula C18H24ClFN6 and a molecular weight of 378.88 g/mol. Its IUPAC name is 4-[(2S,4S)-2-[[(3-chloro-2-pyridinyl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(2S,4S)-2-[[(3-chloro-2-pyridinyl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID126836456
Molecular FormulaC18H24ClFN6
Molecular Weight378.88 g/mol
Exact Mass378.17
IUPAC Name4-[(2S,4S)-2-[[(3-chloro-2-pyridinyl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(Cc1ncccc1Cl)C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1
InChIInChI=1S/C18H24ClFN6/c1-24(2)18-22-8-6-17(23-18)26-10-13(20)9-14(26)11-25(3)12-16-15(19)5-4-7-21-16/h4-8,13-14H,9-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyMFUJOLCEKCDSIG-KBPBESRZSA-N
XLogP2.64
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-2-[[(3-chloro-2-pyridinyl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[(2S,4S)-2-[[(3-chloro-2-pyridinyl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (CID 126836456) is 4-[(2S,4S)-2-[[(3-chloro-2-pyridinyl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[(2S,4S)-2-[[(3-chloro-2-pyridinyl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[(2S,4S)-2-[[(3-chloro-2-pyridinyl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is CN(Cc1ncccc1Cl)C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1.
What is the InChIKey of 4-[(2S,4S)-2-[[(3-chloro-2-pyridinyl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is MFUJOLCEKCDSIG-KBPBESRZSA-N. The full InChI is InChI=1S/C18H24ClFN6/c1-24(2)18-22-8-6-17(23-18)26-10-13(20)9-14(26)11-25(3)12-16-15(19)5-4-7-21-16/h4-8,13-14H,9-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 4-[(2S,4S)-2-[[(3-chloro-2-pyridinyl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
4-[(2S,4S)-2-[[(3-chloro-2-pyridinyl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 378.88 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-2-[[(3-chloro-2-pyridinyl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 126836456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).