(1R)-1-[4-[(2S,6R)-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrimidin-2-yl]ethanol

C21H32N8O — CID 10295175

IUPAC(1R)-1-[4-[(2S,6R)-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrimidin-2-yl]ethanol
SMILESC[C@@H]1CN(c2ccnc(N3CCN(C)CC3)n2)C[C@H](C)N1c1ccnc([C@@H](C)O)n1
InChIInChI=1S/C21H32N8O/c1-15-13-28(14-16(2)29(15)19-6-7-22-20(24-19)17(3)30)18-5-8-23-21(25-18)27-11-9-26(4)10-12-27/h5-8,15-17,30H,9-14H2,1-4H3/t15-,16+,17-/m1/s1
InChIKeyHMCOWIZZDSWTIH-IXDOHACOSA-N
MW412.54 g/mol
LogP1.18
Rot. Bonds4

About (1R)-1-[4-[(2S,6R)-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrimidin-2-yl]ethanol

(1R)-1-[4-[(2S,6R)-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrimidin-2-yl]ethanol (PubChem CID 10295175) has the molecular formula C21H32N8O and a molecular weight of 412.54 g/mol. Its IUPAC name is (1R)-1-[4-[(2S,6R)-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrimidin-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-[(2S,6R)-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrimidin-2-yl]ethanol
PubChem CID10295175
Molecular FormulaC21H32N8O
Molecular Weight412.54 g/mol
Exact Mass412.27
IUPAC Name(1R)-1-[4-[(2S,6R)-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrimidin-2-yl]ethanol
SMILESC[C@@H]1CN(c2ccnc(N3CCN(C)CC3)n2)C[C@H](C)N1c1ccnc([C@@H](C)O)n1
InChIInChI=1S/C21H32N8O/c1-15-13-28(14-16(2)29(15)19-6-7-22-20(24-19)17(3)30)18-5-8-23-21(25-18)27-11-9-26(4)10-12-27/h5-8,15-17,30H,9-14H2,1-4H3/t15-,16+,17-/m1/s1
InChIKeyHMCOWIZZDSWTIH-IXDOHACOSA-N
XLogP1.18
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[(2S,6R)-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrimidin-2-yl]ethanol?
The IUPAC name of (1R)-1-[4-[(2S,6R)-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrimidin-2-yl]ethanol (CID 10295175) is (1R)-1-[4-[(2S,6R)-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrimidin-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[4-[(2S,6R)-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrimidin-2-yl]ethanol?
The canonical SMILES for (1R)-1-[4-[(2S,6R)-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrimidin-2-yl]ethanol is C[C@@H]1CN(c2ccnc(N3CCN(C)CC3)n2)C[C@H](C)N1c1ccnc([C@@H](C)O)n1.
What is the InChIKey of (1R)-1-[4-[(2S,6R)-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrimidin-2-yl]ethanol?
The InChIKey is HMCOWIZZDSWTIH-IXDOHACOSA-N. The full InChI is InChI=1S/C21H32N8O/c1-15-13-28(14-16(2)29(15)19-6-7-22-20(24-19)17(3)30)18-5-8-23-21(25-18)27-11-9-26(4)10-12-27/h5-8,15-17,30H,9-14H2,1-4H3/t15-,16+,17-/m1/s1.
What are the key properties of (1R)-1-[4-[(2S,6R)-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrimidin-2-yl]ethanol?
(1R)-1-[4-[(2S,6R)-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrimidin-2-yl]ethanol has a molecular weight of 412.54 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[(2S,6R)-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrimidin-2-yl]ethanol is sourced from PubChem (CID 10295175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).