(4-aminophenyl)boronic acid;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline

C32H36BIN10O4 — CID 158484834

IUPAC(4-aminophenyl)boronic acid;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline
SMILESIc1cc2c(N3CCOCC3)ncnc2[nH]1.Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1.Nc1ccc(B(O)O)cc1
InChIInChI=1S/C16H17N5O.C10H11IN4O.C6H8BNO2/c17-12-3-1-11(2-4-12)14-9-13-15(20-14)18-10-19-16(13)21-5-7-22-8-6-21;11-8-5-7-9(14-8)12-6-13-10(7)15-1-3-16-4-2-15;8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H,5-8,17H2,(H,18,19,20);5-6H,1-4H2,(H,12,13,14);1-4,9-10H,8H2
InChIKeyHHYVZQWBGZOHDI-UHFFFAOYSA-N
MW762.42 g/mol
LogP2.39
Rot. Bonds4

About (4-aminophenyl)boronic acid;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline

(4-aminophenyl)boronic acid;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline (PubChem CID 158484834) has the molecular formula C32H36BIN10O4 and a molecular weight of 762.42 g/mol. Its IUPAC name is (4-aminophenyl)boronic acid;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline.

Molecular Properties

Compound Name(4-aminophenyl)boronic acid;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline
PubChem CID158484834
Molecular FormulaC32H36BIN10O4
Molecular Weight762.42 g/mol
Exact Mass762.21
IUPAC Name(4-aminophenyl)boronic acid;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline
SMILESIc1cc2c(N3CCOCC3)ncnc2[nH]1.Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1.Nc1ccc(B(O)O)cc1
InChIInChI=1S/C16H17N5O.C10H11IN4O.C6H8BNO2/c17-12-3-1-11(2-4-12)14-9-13-15(20-14)18-10-19-16(13)21-5-7-22-8-6-21;11-8-5-7-9(14-8)12-6-13-10(7)15-1-3-16-4-2-15;8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H,5-8,17H2,(H,18,19,20);5-6H,1-4H2,(H,12,13,14);1-4,9-10H,8H2
InChIKeyHHYVZQWBGZOHDI-UHFFFAOYSA-N
XLogP2.39
TPSA200.58 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.42
LogP ≤ 52.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-Morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 44600806
5-N-(1H-indol-3-ylmethyl)-7-(6-morpholin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-4,5-diamine
CID 10253331
N-(2-methyl-4-(2-morpholinoethyl)phenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 44416019
1-{4-[4-Morpholin-4-yl-7-(2-pyrrolidin-1-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44601278
1-{4-[4-morpholin-4-yl-7-(2-piperidin-1-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44601279
5-N-[2-(1H-indol-3-yl)ethyl]-7-(6-morpholin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-4,5-diamine
CID 10253975
N-(3,5-difluorophenyl)-2-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 71717974
5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-morpholin-4-yl-2-pyridinyl)methyl]pyrimidin-2-amine
CID 52912228
(3S)-4-[7-(1H-indol-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 57441883
(3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-4-yl]morpholine
CID 59703475
(3S)-3-methyl-4-[2-morpholin-4-yl-8-(1H-pyrrolo[3,2-b]pyridin-6-yl)-7H-purin-6-yl]morpholine
CID 68198078
4-[5-[4-[4-[5-[4-(difluoromethyl)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118356314

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)boronic acid;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline?
The IUPAC name of (4-aminophenyl)boronic acid;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline (CID 158484834) is (4-aminophenyl)boronic acid;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline.
What is the SMILES notation for (4-aminophenyl)boronic acid;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline?
The canonical SMILES for (4-aminophenyl)boronic acid;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline is Ic1cc2c(N3CCOCC3)ncnc2[nH]1.Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1.Nc1ccc(B(O)O)cc1.
What is the InChIKey of (4-aminophenyl)boronic acid;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline?
The InChIKey is HHYVZQWBGZOHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O.C10H11IN4O.C6H8BNO2/c17-12-3-1-11(2-4-12)14-9-13-15(20-14)18-10-19-16(13)21-5-7-22-8-6-21;11-8-5-7-9(14-8)12-6-13-10(7)15-1-3-16-4-2-15;8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H,5-8,17H2,(H,18,19,20);5-6H,1-4H2,(H,12,13,14);1-4,9-10H,8H2.
What are the key properties of (4-aminophenyl)boronic acid;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline?
(4-aminophenyl)boronic acid;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline has a molecular weight of 762.42 g/mol, XLogP of 2.39, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)boronic acid;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline is sourced from PubChem (CID 158484834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).