8-[(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]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H23ClN8O2 — CID 137366379

IUPAC8-[(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]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESC[C@@H]1Cc2ncnc(N3CCC4(CC3)NC(=O)NC4=O)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C22H23ClN8O2/c1-12-8-15-14(10-31(12)16-9-17(23)27-18-13(16)2-5-24-18)19(26-11-25-15)30-6-3-22(4-7-30)20(32)28-21(33)29-22/h2,5,9,11-12H,3-4,6-8,10H2,1H3,(H,24,27)(H2,28,29,32,33)/t12-/m1/s1
InChIKeyPAFHHIVZHMMQDM-GFCCVEGCSA-N
MW466.93 g/mol
LogP2.14
Rot. Bonds2

About 8-[(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]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(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]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 137366379) has the molecular formula C22H23ClN8O2 and a molecular weight of 466.93 g/mol. Its IUPAC name is 8-[(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]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(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]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID137366379
Molecular FormulaC22H23ClN8O2
Molecular Weight466.93 g/mol
Exact Mass466.16
IUPAC Name8-[(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]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESC[C@@H]1Cc2ncnc(N3CCC4(CC3)NC(=O)NC4=O)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C22H23ClN8O2/c1-12-8-15-14(10-31(12)16-9-17(23)27-18-13(16)2-5-24-18)19(26-11-25-15)30-6-3-22(4-7-30)20(32)28-21(33)29-22/h2,5,9,11-12H,3-4,6-8,10H2,1H3,(H,24,27)(H2,28,29,32,33)/t12-/m1/s1
InChIKeyPAFHHIVZHMMQDM-GFCCVEGCSA-N
XLogP2.14
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(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]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(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]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 137366379) is 8-[(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]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(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]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(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]-1,3,8-triazaspiro[4.5]decane-2,4-dione is C[C@@H]1Cc2ncnc(N3CCC4(CC3)NC(=O)NC4=O)c2CN1c1cc(Cl)nc2[nH]ccc12.
What is the InChIKey of 8-[(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]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is PAFHHIVZHMMQDM-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H23ClN8O2/c1-12-8-15-14(10-31(12)16-9-17(23)27-18-13(16)2-5-24-18)19(26-11-25-15)30-6-3-22(4-7-30)20(32)28-21(33)29-22/h2,5,9,11-12H,3-4,6-8,10H2,1H3,(H,24,27)(H2,28,29,32,33)/t12-/m1/s1.
What are the key properties of 8-[(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]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(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]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 466.93 g/mol, XLogP of 2.14, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(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]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 137366379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).