6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pyrimidin-4-amine

C20H26FN5O — CID 146115719

IUPAC6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pyrimidin-4-amine
SMILESCO[C@H]1C[C@@H](CN)N(c2cc(NCC3(c4cccc(F)c4)CC3)ncn2)C1
InChIInChI=1S/C20H26FN5O/c1-27-17-8-16(10-22)26(11-17)19-9-18(24-13-25-19)23-12-20(5-6-20)14-3-2-4-15(21)7-14/h2-4,7,9,13,16-17H,5-6,8,10-12,22H2,1H3,(H,23,24,25)/t16-,17-/m0/s1
InChIKeyYTLKBNWTLCAAFG-IRXDYDNUSA-N
MW371.46 g/mol
LogP2.31
Rot. Bonds7

About 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pyrimidin-4-amine

6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pyrimidin-4-amine (PubChem CID 146115719) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pyrimidin-4-amine
PubChem CID146115719
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pyrimidin-4-amine
SMILESCO[C@H]1C[C@@H](CN)N(c2cc(NCC3(c4cccc(F)c4)CC3)ncn2)C1
InChIInChI=1S/C20H26FN5O/c1-27-17-8-16(10-22)26(11-17)19-9-18(24-13-25-19)23-12-20(5-6-20)14-3-2-4-15(21)7-14/h2-4,7,9,13,16-17H,5-6,8,10-12,22H2,1H3,(H,23,24,25)/t16-,17-/m0/s1
InChIKeyYTLKBNWTLCAAFG-IRXDYDNUSA-N
XLogP2.31
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pyrimidin-4-amine (CID 146115719) is 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pyrimidin-4-amine is CO[C@H]1C[C@@H](CN)N(c2cc(NCC3(c4cccc(F)c4)CC3)ncn2)C1.
What is the InChIKey of 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pyrimidin-4-amine?
The InChIKey is YTLKBNWTLCAAFG-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-27-17-8-16(10-22)26(11-17)19-9-18(24-13-25-19)23-12-20(5-6-20)14-3-2-4-15(21)7-14/h2-4,7,9,13,16-17H,5-6,8,10-12,22H2,1H3,(H,23,24,25)/t16-,17-/m0/s1.
What are the key properties of 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pyrimidin-4-amine?
6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pyrimidin-4-amine has a molecular weight of 371.46 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 146115719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).