(3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol

C16H28N6O — CID 72849736

IUPAC(3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol
SMILESCN1CCN(c2cc(N3CC(C)(C)[C@@](C)(O)C3)nc(N)n2)CC1
InChIInChI=1S/C16H28N6O/c1-15(2)10-22(11-16(15,3)23)13-9-12(18-14(17)19-13)21-7-5-20(4)6-8-21/h9,23H,5-8,10-11H2,1-4H3,(H2,17,18,19)/t16-/m0/s1
InChIKeyCSIUNDZPRWHVTO-INIZCTEOSA-N
MW320.44 g/mol
LogP0.41
Rot. Bonds2

About (3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol

(3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol (PubChem CID 72849736) has the molecular formula C16H28N6O and a molecular weight of 320.44 g/mol. Its IUPAC name is (3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol
PubChem CID72849736
Molecular FormulaC16H28N6O
Molecular Weight320.44 g/mol
Exact Mass320.23
IUPAC Name(3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol
SMILESCN1CCN(c2cc(N3CC(C)(C)[C@@](C)(O)C3)nc(N)n2)CC1
InChIInChI=1S/C16H28N6O/c1-15(2)10-22(11-16(15,3)23)13-9-12(18-14(17)19-13)21-7-5-20(4)6-8-21/h9,23H,5-8,10-11H2,1-4H3,(H2,17,18,19)/t16-/m0/s1
InChIKeyCSIUNDZPRWHVTO-INIZCTEOSA-N
XLogP0.41
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol?
The IUPAC name of (3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol (CID 72849736) is (3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol is CN1CCN(c2cc(N3CC(C)(C)[C@@](C)(O)C3)nc(N)n2)CC1.
What is the InChIKey of (3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol?
The InChIKey is CSIUNDZPRWHVTO-INIZCTEOSA-N. The full InChI is InChI=1S/C16H28N6O/c1-15(2)10-22(11-16(15,3)23)13-9-12(18-14(17)19-13)21-7-5-20(4)6-8-21/h9,23H,5-8,10-11H2,1-4H3,(H2,17,18,19)/t16-/m0/s1.
What are the key properties of (3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol?
(3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol has a molecular weight of 320.44 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol is sourced from PubChem (CID 72849736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).