(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(4-pyridin-2-ylpyrimidin-2-yl)pyrrolidin-3-ol

C18H24N6O — CID 74240047

IUPAC(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(4-pyridin-2-ylpyrimidin-2-yl)pyrrolidin-3-ol
SMILESCN1CCN([C@H]2CN(c3nccc(-c4ccccn4)n3)C[C@@H]2O)CC1
InChIInChI=1S/C18H24N6O/c1-22-8-10-23(11-9-22)16-12-24(13-17(16)25)18-20-7-5-15(21-18)14-4-2-3-6-19-14/h2-7,16-17,25H,8-13H2,1H3/t16-,17-/m0/s1
InChIKeyHFJAJGHZGKZZMB-IRXDYDNUSA-N
MW340.43 g/mol
LogP0.34
Rot. Bonds3

About (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(4-pyridin-2-ylpyrimidin-2-yl)pyrrolidin-3-ol

(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(4-pyridin-2-ylpyrimidin-2-yl)pyrrolidin-3-ol (PubChem CID 74240047) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(4-pyridin-2-ylpyrimidin-2-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(4-pyridin-2-ylpyrimidin-2-yl)pyrrolidin-3-ol
PubChem CID74240047
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(4-pyridin-2-ylpyrimidin-2-yl)pyrrolidin-3-ol
SMILESCN1CCN([C@H]2CN(c3nccc(-c4ccccn4)n3)C[C@@H]2O)CC1
InChIInChI=1S/C18H24N6O/c1-22-8-10-23(11-9-22)16-12-24(13-17(16)25)18-20-7-5-15(21-18)14-4-2-3-6-19-14/h2-7,16-17,25H,8-13H2,1H3/t16-,17-/m0/s1
InChIKeyHFJAJGHZGKZZMB-IRXDYDNUSA-N
XLogP0.34
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(4-pyridin-2-ylpyrimidin-2-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(4-pyridin-2-ylpyrimidin-2-yl)pyrrolidin-3-ol (CID 74240047) is (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(4-pyridin-2-ylpyrimidin-2-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(4-pyridin-2-ylpyrimidin-2-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(4-pyridin-2-ylpyrimidin-2-yl)pyrrolidin-3-ol is CN1CCN([C@H]2CN(c3nccc(-c4ccccn4)n3)C[C@@H]2O)CC1.
What is the InChIKey of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(4-pyridin-2-ylpyrimidin-2-yl)pyrrolidin-3-ol?
The InChIKey is HFJAJGHZGKZZMB-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H24N6O/c1-22-8-10-23(11-9-22)16-12-24(13-17(16)25)18-20-7-5-15(21-18)14-4-2-3-6-19-14/h2-7,16-17,25H,8-13H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(4-pyridin-2-ylpyrimidin-2-yl)pyrrolidin-3-ol?
(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(4-pyridin-2-ylpyrimidin-2-yl)pyrrolidin-3-ol has a molecular weight of 340.43 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(4-pyridin-2-ylpyrimidin-2-yl)pyrrolidin-3-ol is sourced from PubChem (CID 74240047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).