(3R)-5-tert-butyl-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol

C17H29N5O — CID 67953160

IUPAC(3R)-5-tert-butyl-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCN1CCN(c2nccc(N3C[C@H](O)CC3C(C)(C)C)n2)CC1
InChIInChI=1S/C17H29N5O/c1-17(2,3)14-11-13(23)12-22(14)15-5-6-18-16(19-15)21-9-7-20(4)8-10-21/h5-6,13-14,23H,7-12H2,1-4H3/t13-,14?/m1/s1
InChIKeyCRFWMMOLBMXCGW-KWCCSABGSA-N
MW319.45 g/mol
LogP1.21
Rot. Bonds2

About (3R)-5-tert-butyl-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol

(3R)-5-tert-butyl-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 67953160) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is (3R)-5-tert-butyl-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-5-tert-butyl-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID67953160
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name(3R)-5-tert-butyl-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCN1CCN(c2nccc(N3C[C@H](O)CC3C(C)(C)C)n2)CC1
InChIInChI=1S/C17H29N5O/c1-17(2,3)14-11-13(23)12-22(14)15-5-6-18-16(19-15)21-9-7-20(4)8-10-21/h5-6,13-14,23H,7-12H2,1-4H3/t13-,14?/m1/s1
InChIKeyCRFWMMOLBMXCGW-KWCCSABGSA-N
XLogP1.21
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-tert-butyl-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-5-tert-butyl-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol (CID 67953160) is (3R)-5-tert-butyl-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-5-tert-butyl-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-5-tert-butyl-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol is CN1CCN(c2nccc(N3C[C@H](O)CC3C(C)(C)C)n2)CC1.
What is the InChIKey of (3R)-5-tert-butyl-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is CRFWMMOLBMXCGW-KWCCSABGSA-N. The full InChI is InChI=1S/C17H29N5O/c1-17(2,3)14-11-13(23)12-22(14)15-5-6-18-16(19-15)21-9-7-20(4)8-10-21/h5-6,13-14,23H,7-12H2,1-4H3/t13-,14?/m1/s1.
What are the key properties of (3R)-5-tert-butyl-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol?
(3R)-5-tert-butyl-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 319.45 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-tert-butyl-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 67953160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).