methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate

C22H25ClN6O2 — CID 137366305

IUPACmethyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(c2ncnc3c2CN(c2cc(Cl)nc4[nH]ccc24)[C@H](C)C3)C1
InChIInChI=1S/C22H25ClN6O2/c1-13-8-17-16(11-29(13)18-9-19(23)27-21-15(18)5-6-24-21)20(26-12-25-17)14-4-3-7-28(10-14)22(30)31-2/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,24,27)/t13-,14?/m1/s1
InChIKeyNIFNKIMFBXQIEC-KWCCSABGSA-N
MW440.94 g/mol
LogP3.90
Rot. Bonds2

About methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate

methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 137366305) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID137366305
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC Namemethyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(c2ncnc3c2CN(c2cc(Cl)nc4[nH]ccc24)[C@H](C)C3)C1
InChIInChI=1S/C22H25ClN6O2/c1-13-8-17-16(11-29(13)18-9-19(23)27-21-15(18)5-6-24-21)20(26-12-25-17)14-4-3-7-28(10-14)22(30)31-2/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,24,27)/t13-,14?/m1/s1
InChIKeyNIFNKIMFBXQIEC-KWCCSABGSA-N
XLogP3.90
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate (CID 137366305) is methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate is COC(=O)N1CCCC(c2ncnc3c2CN(c2cc(Cl)nc4[nH]ccc24)[C@H](C)C3)C1.
What is the InChIKey of methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is NIFNKIMFBXQIEC-KWCCSABGSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-13-8-17-16(11-29(13)18-9-19(23)27-21-15(18)5-6-24-21)20(26-12-25-17)14-4-3-7-28(10-14)22(30)31-2/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,24,27)/t13-,14?/m1/s1.
What are the key properties of methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate?
methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 440.94 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137366305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).