(3S,4S)-1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol

C18H18ClN5O3 — CID 90100014

IUPAC(3S,4S)-1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol
SMILESCOc1cncc2nc(-c3ccnc(Cl)c3)nc(N3CC[C@H](O)[C@@H](O)C3)c12
InChIInChI=1S/C18H18ClN5O3/c1-27-14-8-20-7-11-16(14)18(24-5-3-12(25)13(26)9-24)23-17(22-11)10-2-4-21-15(19)6-10/h2,4,6-8,12-13,25-26H,3,5,9H2,1H3/t12-,13-/m0/s1
InChIKeyRIENKKCKSKWQQC-STQMWFEESA-N
MW387.83 g/mol
LogP1.68
Rot. Bonds3

About (3S,4S)-1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol

(3S,4S)-1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol (PubChem CID 90100014) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol
PubChem CID90100014
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name(3S,4S)-1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol
SMILESCOc1cncc2nc(-c3ccnc(Cl)c3)nc(N3CC[C@H](O)[C@@H](O)C3)c12
InChIInChI=1S/C18H18ClN5O3/c1-27-14-8-20-7-11-16(14)18(24-5-3-12(25)13(26)9-24)23-17(22-11)10-2-4-21-15(19)6-10/h2,4,6-8,12-13,25-26H,3,5,9H2,1H3/t12-,13-/m0/s1
InChIKeyRIENKKCKSKWQQC-STQMWFEESA-N
XLogP1.68
TPSA104.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol?
The IUPAC name of (3S,4S)-1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol (CID 90100014) is (3S,4S)-1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol is COc1cncc2nc(-c3ccnc(Cl)c3)nc(N3CC[C@H](O)[C@@H](O)C3)c12.
What is the InChIKey of (3S,4S)-1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol?
The InChIKey is RIENKKCKSKWQQC-STQMWFEESA-N. The full InChI is InChI=1S/C18H18ClN5O3/c1-27-14-8-20-7-11-16(14)18(24-5-3-12(25)13(26)9-24)23-17(22-11)10-2-4-21-15(19)6-10/h2,4,6-8,12-13,25-26H,3,5,9H2,1H3/t12-,13-/m0/s1.
What are the key properties of (3S,4S)-1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol?
(3S,4S)-1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol has a molecular weight of 387.83 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol is sourced from PubChem (CID 90100014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).