bis(2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane

C29H36Cl2N6 — CID 160605555

IUPACbis(2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane
SMILESC.C#C[C@H]1CCCCN1c1nc(Cl)nc2c1CCC2.C#C[C@H]1CCCCN1c1nc(Cl)nc2c1CCC2
InChIInChI=1S/2C14H16ClN3.CH4/c2*1-2-10-6-3-4-9-18(10)13-11-7-5-8-12(11)16-14(15)17-13;/h2*1,10H,3-9H2;1H4/t2*10-;/m00./s1
InChIKeyREUZYSCRHIQQFB-RCWTXCDDSA-N
MW539.56 g/mol
LogP5.86
Rot. Bonds2

About bis(2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane

bis(2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane (PubChem CID 160605555) has the molecular formula C29H36Cl2N6 and a molecular weight of 539.56 g/mol. Its IUPAC name is bis(2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane.

Molecular Properties

Compound Namebis(2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane
PubChem CID160605555
Molecular FormulaC29H36Cl2N6
Molecular Weight539.56 g/mol
Exact Mass538.24
IUPAC Namebis(2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane
SMILESC.C#C[C@H]1CCCCN1c1nc(Cl)nc2c1CCC2.C#C[C@H]1CCCCN1c1nc(Cl)nc2c1CCC2
InChIInChI=1S/2C14H16ClN3.CH4/c2*1-2-10-6-3-4-9-18(10)13-11-7-5-8-12(11)16-14(15)17-13;/h2*1,10H,3-9H2;1H4/t2*10-;/m00./s1
InChIKeyREUZYSCRHIQQFB-RCWTXCDDSA-N
XLogP5.86
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane?
The IUPAC name of bis(2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane (CID 160605555) is bis(2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane.
What is the SMILES notation for bis(2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane?
The canonical SMILES for bis(2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane is C.C#C[C@H]1CCCCN1c1nc(Cl)nc2c1CCC2.C#C[C@H]1CCCCN1c1nc(Cl)nc2c1CCC2.
What is the InChIKey of bis(2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane?
The InChIKey is REUZYSCRHIQQFB-RCWTXCDDSA-N. The full InChI is InChI=1S/2C14H16ClN3.CH4/c2*1-2-10-6-3-4-9-18(10)13-11-7-5-8-12(11)16-14(15)17-13;/h2*1,10H,3-9H2;1H4/t2*10-;/m00./s1.
What are the key properties of bis(2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane?
bis(2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane has a molecular weight of 539.56 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane is sourced from PubChem (CID 160605555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).