[(3S,6R)-1-(2-amino-6-chloropyrimidin-4-yl)-6-methylpiperidin-3-yl]-cyclopentylcarbamic acid

C16H24ClN5O2 — CID 87227279

IUPAC[(3S,6R)-1-(2-amino-6-chloropyrimidin-4-yl)-6-methylpiperidin-3-yl]-cyclopentylcarbamic acid
SMILESC[C@@H]1CC[C@H](N(C(=O)O)C2CCCC2)CN1c1cc(Cl)nc(N)n1
InChIInChI=1S/C16H24ClN5O2/c1-10-6-7-12(22(16(23)24)11-4-2-3-5-11)9-21(10)14-8-13(17)19-15(18)20-14/h8,10-12H,2-7,9H2,1H3,(H,23,24)(H2,18,19,20)/t10-,12+/m1/s1
InChIKeySGROANNNIXVNKN-PWSUYJOCSA-N
MW353.85 g/mol
LogP2.99
Rot. Bonds3

About [(3S,6R)-1-(2-amino-6-chloropyrimidin-4-yl)-6-methylpiperidin-3-yl]-cyclopentylcarbamic acid

[(3S,6R)-1-(2-amino-6-chloropyrimidin-4-yl)-6-methylpiperidin-3-yl]-cyclopentylcarbamic acid (PubChem CID 87227279) has the molecular formula C16H24ClN5O2 and a molecular weight of 353.85 g/mol. Its IUPAC name is [(3S,6R)-1-(2-amino-6-chloropyrimidin-4-yl)-6-methylpiperidin-3-yl]-cyclopentylcarbamic acid.

Molecular Properties

Compound Name[(3S,6R)-1-(2-amino-6-chloropyrimidin-4-yl)-6-methylpiperidin-3-yl]-cyclopentylcarbamic acid
PubChem CID87227279
Molecular FormulaC16H24ClN5O2
Molecular Weight353.85 g/mol
Exact Mass353.16
IUPAC Name[(3S,6R)-1-(2-amino-6-chloropyrimidin-4-yl)-6-methylpiperidin-3-yl]-cyclopentylcarbamic acid
SMILESC[C@@H]1CC[C@H](N(C(=O)O)C2CCCC2)CN1c1cc(Cl)nc(N)n1
InChIInChI=1S/C16H24ClN5O2/c1-10-6-7-12(22(16(23)24)11-4-2-3-5-11)9-21(10)14-8-13(17)19-15(18)20-14/h8,10-12H,2-7,9H2,1H3,(H,23,24)(H2,18,19,20)/t10-,12+/m1/s1
InChIKeySGROANNNIXVNKN-PWSUYJOCSA-N
XLogP2.99
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-1-(2-amino-6-chloropyrimidin-4-yl)-6-methylpiperidin-3-yl]-cyclopentylcarbamic acid?
The IUPAC name of [(3S,6R)-1-(2-amino-6-chloropyrimidin-4-yl)-6-methylpiperidin-3-yl]-cyclopentylcarbamic acid (CID 87227279) is [(3S,6R)-1-(2-amino-6-chloropyrimidin-4-yl)-6-methylpiperidin-3-yl]-cyclopentylcarbamic acid.
What is the SMILES notation for [(3S,6R)-1-(2-amino-6-chloropyrimidin-4-yl)-6-methylpiperidin-3-yl]-cyclopentylcarbamic acid?
The canonical SMILES for [(3S,6R)-1-(2-amino-6-chloropyrimidin-4-yl)-6-methylpiperidin-3-yl]-cyclopentylcarbamic acid is C[C@@H]1CC[C@H](N(C(=O)O)C2CCCC2)CN1c1cc(Cl)nc(N)n1.
What is the InChIKey of [(3S,6R)-1-(2-amino-6-chloropyrimidin-4-yl)-6-methylpiperidin-3-yl]-cyclopentylcarbamic acid?
The InChIKey is SGROANNNIXVNKN-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H24ClN5O2/c1-10-6-7-12(22(16(23)24)11-4-2-3-5-11)9-21(10)14-8-13(17)19-15(18)20-14/h8,10-12H,2-7,9H2,1H3,(H,23,24)(H2,18,19,20)/t10-,12+/m1/s1.
What are the key properties of [(3S,6R)-1-(2-amino-6-chloropyrimidin-4-yl)-6-methylpiperidin-3-yl]-cyclopentylcarbamic acid?
[(3S,6R)-1-(2-amino-6-chloropyrimidin-4-yl)-6-methylpiperidin-3-yl]-cyclopentylcarbamic acid has a molecular weight of 353.85 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-1-(2-amino-6-chloropyrimidin-4-yl)-6-methylpiperidin-3-yl]-cyclopentylcarbamic acid is sourced from PubChem (CID 87227279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).