4-[1-[[4-[3-cyclopropyl-7-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperidin-4-yl]morpholine

C33H39N5O3S — CID 169154393

IUPAC4-[1-[[4-[3-cyclopropyl-7-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperidin-4-yl]morpholine
SMILESCc1cc(-c2ccc(CN3CCC(N4CCOCC4)CC3)cc2)nc2c1nc(-c1ccc(S(C)(=O)=O)cc1)n2C1CC1
InChIInChI=1S/C33H39N5O3S/c1-23-21-30(25-5-3-24(4-6-25)22-36-15-13-27(14-16-36)37-17-19-41-20-18-37)34-33-31(23)35-32(38(33)28-9-10-28)26-7-11-29(12-8-26)42(2,39)40/h3-8,11-12,21,27-28H,9-10,13-20,22H2,1-2H3
InChIKeyKLYPFXYONDDAHP-UHFFFAOYSA-N
MW585.77 g/mol
LogP5.11
Rot. Bonds7

About 4-[1-[[4-[3-cyclopropyl-7-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperidin-4-yl]morpholine

4-[1-[[4-[3-cyclopropyl-7-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperidin-4-yl]morpholine (PubChem CID 169154393) has the molecular formula C33H39N5O3S and a molecular weight of 585.77 g/mol. Its IUPAC name is 4-[1-[[4-[3-cyclopropyl-7-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[1-[[4-[3-cyclopropyl-7-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperidin-4-yl]morpholine
PubChem CID169154393
Molecular FormulaC33H39N5O3S
Molecular Weight585.77 g/mol
Exact Mass585.28
IUPAC Name4-[1-[[4-[3-cyclopropyl-7-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperidin-4-yl]morpholine
SMILESCc1cc(-c2ccc(CN3CCC(N4CCOCC4)CC3)cc2)nc2c1nc(-c1ccc(S(C)(=O)=O)cc1)n2C1CC1
InChIInChI=1S/C33H39N5O3S/c1-23-21-30(25-5-3-24(4-6-25)22-36-15-13-27(14-16-36)37-17-19-41-20-18-37)34-33-31(23)35-32(38(33)28-9-10-28)26-7-11-29(12-8-26)42(2,39)40/h3-8,11-12,21,27-28H,9-10,13-20,22H2,1-2H3
InChIKeyKLYPFXYONDDAHP-UHFFFAOYSA-N
XLogP5.11
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.77
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3,7-dimethyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridine
CID 169154389
6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67383805
7-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
CID 162633385
8-(4-methylsulfonylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 67481528
4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine
CID 58974928
[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methanol
CID 122463493
4-[[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]methyl]morpholine
CID 58208395
2-(3-bromophenyl)-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinoline-4-carboxylic acid
CID 67384338
3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol
CID 169061313
4-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]morpholine;oxalic acid
CID 17369370
(3R)-N,N-dimethyl-1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]pyrrolidin-3-amine
CID 11631823
(2S)-2-(2-methylpyrimidin-4-yl)-4-[(4-methylsulfonylphenyl)methyl]morpholine
CID 124990207

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[3-cyclopropyl-7-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperidin-4-yl]morpholine?
The IUPAC name of 4-[1-[[4-[3-cyclopropyl-7-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperidin-4-yl]morpholine (CID 169154393) is 4-[1-[[4-[3-cyclopropyl-7-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperidin-4-yl]morpholine.
What is the SMILES notation for 4-[1-[[4-[3-cyclopropyl-7-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperidin-4-yl]morpholine?
The canonical SMILES for 4-[1-[[4-[3-cyclopropyl-7-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperidin-4-yl]morpholine is Cc1cc(-c2ccc(CN3CCC(N4CCOCC4)CC3)cc2)nc2c1nc(-c1ccc(S(C)(=O)=O)cc1)n2C1CC1.
What is the InChIKey of 4-[1-[[4-[3-cyclopropyl-7-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperidin-4-yl]morpholine?
The InChIKey is KLYPFXYONDDAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3S/c1-23-21-30(25-5-3-24(4-6-25)22-36-15-13-27(14-16-36)37-17-19-41-20-18-37)34-33-31(23)35-32(38(33)28-9-10-28)26-7-11-29(12-8-26)42(2,39)40/h3-8,11-12,21,27-28H,9-10,13-20,22H2,1-2H3.
What are the key properties of 4-[1-[[4-[3-cyclopropyl-7-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperidin-4-yl]morpholine?
4-[1-[[4-[3-cyclopropyl-7-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperidin-4-yl]morpholine has a molecular weight of 585.77 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-[3-cyclopropyl-7-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperidin-4-yl]morpholine is sourced from PubChem (CID 169154393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).