tert-butyl N-[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]-3-azabicyclo[3.2.1]octan-8-yl]carbamate

C27H34ClN7O2 — CID 139513458

IUPACtert-butyl N-[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]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESC[C@@H]1Cc2ncnc(N3CC4CCC(C3)C4NC(=O)OC(C)(C)C)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C27H34ClN7O2/c1-15-9-20-19(13-35(15)21-10-22(28)32-24-18(21)7-8-29-24)25(31-14-30-20)34-11-16-5-6-17(12-34)23(16)33-26(36)37-27(2,3)4/h7-8,10,14-17,23H,5-6,9,11-13H2,1-4H3,(H,29,32)(H,33,36)/t15-,16?,17?,23?/m1/s1
InChIKeySRBOGFHSJRXITQ-VLSXZWHQSA-N
MW524.07 g/mol
LogP4.70
Rot. Bonds3

About tert-butyl N-[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]-3-azabicyclo[3.2.1]octan-8-yl]carbamate

tert-butyl N-[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]-3-azabicyclo[3.2.1]octan-8-yl]carbamate (PubChem CID 139513458) has the molecular formula C27H34ClN7O2 and a molecular weight of 524.07 g/mol. Its IUPAC name is tert-butyl N-[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]-3-azabicyclo[3.2.1]octan-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[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]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
PubChem CID139513458
Molecular FormulaC27H34ClN7O2
Molecular Weight524.07 g/mol
Exact Mass523.25
IUPAC Nametert-butyl N-[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]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESC[C@@H]1Cc2ncnc(N3CC4CCC(C3)C4NC(=O)OC(C)(C)C)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C27H34ClN7O2/c1-15-9-20-19(13-35(15)21-10-22(28)32-24-18(21)7-8-29-24)25(31-14-30-20)34-11-16-5-6-17(12-34)23(16)33-26(36)37-27(2,3)4/h7-8,10,14-17,23H,5-6,9,11-13H2,1-4H3,(H,29,32)(H,33,36)/t15-,16?,17?,23?/m1/s1
InChIKeySRBOGFHSJRXITQ-VLSXZWHQSA-N
XLogP4.70
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.07
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[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]-3-azabicyclo[3.2.1]octan-8-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[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]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The IUPAC name of tert-butyl N-[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]-3-azabicyclo[3.2.1]octan-8-yl]carbamate (CID 139513458) is tert-butyl N-[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]-3-azabicyclo[3.2.1]octan-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[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]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[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]-3-azabicyclo[3.2.1]octan-8-yl]carbamate is C[C@@H]1Cc2ncnc(N3CC4CCC(C3)C4NC(=O)OC(C)(C)C)c2CN1c1cc(Cl)nc2[nH]ccc12.
What is the InChIKey of tert-butyl N-[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]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The InChIKey is SRBOGFHSJRXITQ-VLSXZWHQSA-N. The full InChI is InChI=1S/C27H34ClN7O2/c1-15-9-20-19(13-35(15)21-10-22(28)32-24-18(21)7-8-29-24)25(31-14-30-20)34-11-16-5-6-17(12-34)23(16)33-26(36)37-27(2,3)4/h7-8,10,14-17,23H,5-6,9,11-13H2,1-4H3,(H,29,32)(H,33,36)/t15-,16?,17?,23?/m1/s1.
What are the key properties of tert-butyl N-[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]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
tert-butyl N-[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]-3-azabicyclo[3.2.1]octan-8-yl]carbamate has a molecular weight of 524.07 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[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]-3-azabicyclo[3.2.1]octan-8-yl]carbamate is sourced from PubChem (CID 139513458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).