4-[[4-[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;4-[[4-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

C61H79N17O4 — CID 159689417

IUPAC4-[[4-[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;4-[[4-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCN(C)CC(O)Cn1cc(-c2ccnc(NC3CCC(O)CC3)n2)c2cccnc21.CN(C)CCn1cc(-c2ccnc(NC3CCC(O)CC3)n2)c2cccnc21.COC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1
InChIInChI=1S/C22H30N6O2.C21H28N6O.C18H21N5O/c1-27(2)12-17(30)13-28-14-19(18-4-3-10-23-21(18)28)20-9-11-24-22(26-20)25-15-5-7-16(29)8-6-15;1-26(2)12-13-27-14-18(17-4-3-10-22-20(17)27)19-9-11-23-21(25-19)24-15-5-7-16(28)8-6-15;1-24-13-6-4-12(5-7-13)22-18-20-10-8-16(23-18)15-11-21-17-14(15)3-2-9-19-17/h3-4,9-11,14-17,29-30H,5-8,12-13H2,1-2H3,(H,24,25,26);3-4,9-11,14-16,28H,5-8,12-13H2,1-2H3,(H,23,24,25);2-3,8-13H,4-7H2,1H3,(H,19,21)(H,20,22,23)
InChIKeyMWFIYFGDPJQHOP-UHFFFAOYSA-N
MW1114.42 g/mol
LogP8.29
Rot. Bonds17

About 4-[[4-[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;4-[[4-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

4-[[4-[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;4-[[4-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 159689417) has the molecular formula C61H79N17O4 and a molecular weight of 1114.42 g/mol. Its IUPAC name is 4-[[4-[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;4-[[4-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[[4-[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;4-[[4-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID159689417
Molecular FormulaC61H79N17O4
Molecular Weight1114.42 g/mol
Exact Mass1113.65
IUPAC Name4-[[4-[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;4-[[4-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCN(C)CC(O)Cn1cc(-c2ccnc(NC3CCC(O)CC3)n2)c2cccnc21.CN(C)CCn1cc(-c2ccnc(NC3CCC(O)CC3)n2)c2cccnc21.COC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1
InChIInChI=1S/C22H30N6O2.C21H28N6O.C18H21N5O/c1-27(2)12-17(30)13-28-14-19(18-4-3-10-23-21(18)28)20-9-11-24-22(26-20)25-15-5-7-16(29)8-6-15;1-26(2)12-13-27-14-18(17-4-3-10-22-20(17)27)19-9-11-23-21(25-19)24-15-5-7-16(28)8-6-15;1-24-13-6-4-12(5-7-13)22-18-20-10-8-16(23-18)15-11-21-17-14(15)3-2-9-19-17/h3-4,9-11,14-17,29-30H,5-8,12-13H2,1-2H3,(H,24,25,26);3-4,9-11,14-16,28H,5-8,12-13H2,1-2H3,(H,23,24,25);2-3,8-13H,4-7H2,1H3,(H,19,21)(H,20,22,23)
InChIKeyMWFIYFGDPJQHOP-UHFFFAOYSA-N
XLogP8.29
TPSA254.15 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001114.42
LogP ≤ 58.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze 4-[[4-[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;4-[[4-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine with MolForge

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Related Compounds

4-[5-[(5-Piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol
CID 58300077
(1R)-1-[3-(4-methoxycyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 58394787
(1R,4R)-4-(2-((R)-1-hydroxyethyl)imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclohexanol
CID 71212467
US11001586, Example 90
CID 146403013
4-[2-[[(2S)-pentan-2-yl]amino]-5-(2-piperazin-1-yl-4-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 145989494
8-[8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-7H-purin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol
CID 71523054
N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 56670142
trans-4-[4-(1H-Pyrrolo[2,3-b]pyridin-3-yl)-pyrimidin-2-ylamino]-cyclohexanol
CID 56676980
4-[4-[4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118414232
US11001586, Example 91
CID 146402894
4-(6-(2-oxo-5-azabicyclo[2.2.2]octan-5-yl)-1H-pyrrol[2,3-b]pyridin-3-yl)-N—((S)-piperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2-amine
CID 167142464
4-(6-((1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-N—((S)-piperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2-amine
CID 167142493

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;4-[[4-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[[4-[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;4-[[4-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 159689417) is 4-[[4-[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;4-[[4-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[[4-[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;4-[[4-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[[4-[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;4-[[4-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is CN(C)CC(O)Cn1cc(-c2ccnc(NC3CCC(O)CC3)n2)c2cccnc21.CN(C)CCn1cc(-c2ccnc(NC3CCC(O)CC3)n2)c2cccnc21.COC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1.
What is the InChIKey of 4-[[4-[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;4-[[4-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is MWFIYFGDPJQHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2.C21H28N6O.C18H21N5O/c1-27(2)12-17(30)13-28-14-19(18-4-3-10-23-21(18)28)20-9-11-24-22(26-20)25-15-5-7-16(29)8-6-15;1-26(2)12-13-27-14-18(17-4-3-10-22-20(17)27)19-9-11-23-21(25-19)24-15-5-7-16(28)8-6-15;1-24-13-6-4-12(5-7-13)22-18-20-10-8-16(23-18)15-11-21-17-14(15)3-2-9-19-17/h3-4,9-11,14-17,29-30H,5-8,12-13H2,1-2H3,(H,24,25,26);3-4,9-11,14-16,28H,5-8,12-13H2,1-2H3,(H,23,24,25);2-3,8-13H,4-7H2,1H3,(H,19,21)(H,20,22,23).
What are the key properties of 4-[[4-[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;4-[[4-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
4-[[4-[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;4-[[4-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 1114.42 g/mol, XLogP of 8.29, 17 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;4-[[4-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 159689417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).