1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol

C26H30N6O — CID 90098795

IUPAC1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol
SMILESCC(C)(C)c1cc2c(-c3nc(N4CCC(O)CC4)c4c(C5CC5)cncc4n3)ccnc2[nH]1
InChIInChI=1S/C26H30N6O/c1-26(2,3)21-12-18-17(6-9-28-23(18)30-21)24-29-20-14-27-13-19(15-4-5-15)22(20)25(31-24)32-10-7-16(33)8-11-32/h6,9,12-16,33H,4-5,7-8,10-11H2,1-3H3,(H,28,30)
InChIKeyJTFIWXXTOUNZKS-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.70
Rot. Bonds3

About 1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol

1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol (PubChem CID 90098795) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol
PubChem CID90098795
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol
SMILESCC(C)(C)c1cc2c(-c3nc(N4CCC(O)CC4)c4c(C5CC5)cncc4n3)ccnc2[nH]1
InChIInChI=1S/C26H30N6O/c1-26(2,3)21-12-18-17(6-9-28-23(18)30-21)24-29-20-14-27-13-19(15-4-5-15)22(20)25(31-24)32-10-7-16(33)8-11-32/h6,9,12-16,33H,4-5,7-8,10-11H2,1-3H3,(H,28,30)
InChIKeyJTFIWXXTOUNZKS-UHFFFAOYSA-N
XLogP4.70
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol with MolForge

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Related Compounds

1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
CID 90098538
[1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol
CID 90098638
4-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]thiomorpholine
CID 90098572
ethyl 4-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 90099427
2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 121279942
1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
CID 118224929
(3R)-1-[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
CID 118388589
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
CID 118388293
(3R,4R)-4-[3-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,4,7,14-tetrazatetracyclo[7.5.1.05,15.010,13]pentadeca-1,3,5(15),6,8-pentaen-14-yl]pyrrolidin-3-ol
CID 155259278
5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
CID 90099467
5-(cyclobutadienyl)-4-piperazin-1-yl-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
CID 90099381
5-cyclopropyl-2-[2-[(2-methyloxolan-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 144599759

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol (CID 90098795) is 1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol is CC(C)(C)c1cc2c(-c3nc(N4CCC(O)CC4)c4c(C5CC5)cncc4n3)ccnc2[nH]1.
What is the InChIKey of 1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol?
The InChIKey is JTFIWXXTOUNZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-26(2,3)21-12-18-17(6-9-28-23(18)30-21)24-29-20-14-27-13-19(15-4-5-15)22(20)25(31-24)32-10-7-16(33)8-11-32/h6,9,12-16,33H,4-5,7-8,10-11H2,1-3H3,(H,28,30).
What are the key properties of 1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol?
1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 442.57 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 90098795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).