2-[[6-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol

C15H26N6O — CID 171359940

IUPAC2-[[6-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol
SMILESCN1CCN([C@H]2CCN(c3cc(NCCO)ncn3)C2)CC1
InChIInChI=1S/C15H26N6O/c1-19-5-7-20(8-6-19)13-2-4-21(11-13)15-10-14(16-3-9-22)17-12-18-15/h10,12-13,22H,2-9,11H2,1H3,(H,16,17,18)/t13-/m0/s1
InChIKeyQEMLXUGNEYVDCN-ZDUSSCGKSA-N
MW306.41 g/mol
LogP-0.29
Rot. Bonds5

About 2-[[6-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol

2-[[6-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol (PubChem CID 171359940) has the molecular formula C15H26N6O and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[[6-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol
PubChem CID171359940
Molecular FormulaC15H26N6O
Molecular Weight306.41 g/mol
Exact Mass306.22
IUPAC Name2-[[6-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol
SMILESCN1CCN([C@H]2CCN(c3cc(NCCO)ncn3)C2)CC1
InChIInChI=1S/C15H26N6O/c1-19-5-7-20(8-6-19)13-2-4-21(11-13)15-10-14(16-3-9-22)17-12-18-15/h10,12-13,22H,2-9,11H2,1H3,(H,16,17,18)/t13-/m0/s1
InChIKeyQEMLXUGNEYVDCN-ZDUSSCGKSA-N
XLogP-0.29
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol (CID 171359940) is 2-[[6-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol is CN1CCN([C@H]2CCN(c3cc(NCCO)ncn3)C2)CC1.
What is the InChIKey of 2-[[6-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol?
The InChIKey is QEMLXUGNEYVDCN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H26N6O/c1-19-5-7-20(8-6-19)13-2-4-21(11-13)15-10-14(16-3-9-22)17-12-18-15/h10,12-13,22H,2-9,11H2,1H3,(H,16,17,18)/t13-/m0/s1.
What are the key properties of 2-[[6-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol?
2-[[6-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol has a molecular weight of 306.41 g/mol, XLogP of -0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 171359940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).