1-[(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-4-carbaldehyde

C21H23ClN6O — CID 139513445

IUPAC1-[(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-4-carbaldehyde
SMILESC[C@@H]1Cc2ncnc(N3CCC(C=O)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C21H23ClN6O/c1-13-8-17-16(21(25-12-24-17)27-6-3-14(11-29)4-7-27)10-28(13)18-9-19(22)26-20-15(18)2-5-23-20/h2,5,9,11-14H,3-4,6-8,10H2,1H3,(H,23,26)/t13-/m1/s1
InChIKeyFOHMWPMTMGJDKB-CYBMUJFWSA-N
MW410.91 g/mol
LogP3.37
Rot. Bonds3

About 1-[(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-4-carbaldehyde

1-[(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-4-carbaldehyde (PubChem CID 139513445) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 1-[(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-4-carbaldehyde.

Molecular Properties

Compound Name1-[(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-4-carbaldehyde
PubChem CID139513445
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name1-[(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-4-carbaldehyde
SMILESC[C@@H]1Cc2ncnc(N3CCC(C=O)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C21H23ClN6O/c1-13-8-17-16(21(25-12-24-17)27-6-3-14(11-29)4-7-27)10-28(13)18-9-19(22)26-20-15(18)2-5-23-20/h2,5,9,11-14H,3-4,6-8,10H2,1H3,(H,23,26)/t13-/m1/s1
InChIKeyFOHMWPMTMGJDKB-CYBMUJFWSA-N
XLogP3.37
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(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-4-carbaldehyde?
The IUPAC name of 1-[(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-4-carbaldehyde (CID 139513445) is 1-[(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-4-carbaldehyde.
What is the SMILES notation for 1-[(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-4-carbaldehyde?
The canonical SMILES for 1-[(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-4-carbaldehyde is C[C@@H]1Cc2ncnc(N3CCC(C=O)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12.
What is the InChIKey of 1-[(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-4-carbaldehyde?
The InChIKey is FOHMWPMTMGJDKB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-13-8-17-16(21(25-12-24-17)27-6-3-14(11-29)4-7-27)10-28(13)18-9-19(22)26-20-15(18)2-5-23-20/h2,5,9,11-14H,3-4,6-8,10H2,1H3,(H,23,26)/t13-/m1/s1.
What are the key properties of 1-[(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-4-carbaldehyde?
1-[(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-4-carbaldehyde has a molecular weight of 410.91 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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-4-carbaldehyde is sourced from PubChem (CID 139513445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).