(Z)-1-[amino(cyclopropyl)amino]-1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]prop-1-en-2-amine

C22H28N8O — CID 139406127

IUPAC(Z)-1-[amino(cyclopropyl)amino]-1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]prop-1-en-2-amine
SMILESC/C(N)=C(\c1cc(N2CCOCC2C)nc(-c2ccnc3[nH]ccc23)n1)N(N)C1CC1
InChIInChI=1S/C22H28N8O/c1-13-12-31-10-9-29(13)19-11-18(20(14(2)23)30(24)15-3-4-15)27-22(28-19)17-6-8-26-21-16(17)5-7-25-21/h5-8,11,13,15H,3-4,9-10,12,23-24H2,1-2H3,(H,25,26)/b20-14-
InChIKeyFYDOBVSRBWMWEJ-ZHZULCJRSA-N
MW420.52 g/mol
LogP2.23
Rot. Bonds5

About (Z)-1-[amino(cyclopropyl)amino]-1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]prop-1-en-2-amine

(Z)-1-[amino(cyclopropyl)amino]-1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]prop-1-en-2-amine (PubChem CID 139406127) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is (Z)-1-[amino(cyclopropyl)amino]-1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]prop-1-en-2-amine.

Molecular Properties

Compound Name(Z)-1-[amino(cyclopropyl)amino]-1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]prop-1-en-2-amine
PubChem CID139406127
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name(Z)-1-[amino(cyclopropyl)amino]-1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]prop-1-en-2-amine
SMILESC/C(N)=C(\c1cc(N2CCOCC2C)nc(-c2ccnc3[nH]ccc23)n1)N(N)C1CC1
InChIInChI=1S/C22H28N8O/c1-13-12-31-10-9-29(13)19-11-18(20(14(2)23)30(24)15-3-4-15)27-22(28-19)17-6-8-26-21-16(17)5-7-25-21/h5-8,11,13,15H,3-4,9-10,12,23-24H2,1-2H3,(H,25,26)/b20-14-
InChIKeyFYDOBVSRBWMWEJ-ZHZULCJRSA-N
XLogP2.23
TPSA122.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-1-[amino(cyclopropyl)amino]-1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]prop-1-en-2-amine with MolForge

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Related Compounds

ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine
CID 142518116
6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;methylsulfanylmethane
CID 142518022
3-methyl-4-[6-(1-methylsulfanylpyrrolidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 142533131
(3R)-3-methyl-4-[6-(1-methylsulfonylpyrrolidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 137498333
3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 142533087
(3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
CID 167562082
imino-methyl-[1-[6-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 119081226
(2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide
CID 137498405
5-methyl-2-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-2,3-dihydrothiophene 1,1-dioxide
CID 137498314
4-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 137498427
4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine
CID 139406117
(3R)-4-[6-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
CID 167555090

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[amino(cyclopropyl)amino]-1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]prop-1-en-2-amine?
The IUPAC name of (Z)-1-[amino(cyclopropyl)amino]-1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]prop-1-en-2-amine (CID 139406127) is (Z)-1-[amino(cyclopropyl)amino]-1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]prop-1-en-2-amine.
What is the SMILES notation for (Z)-1-[amino(cyclopropyl)amino]-1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]prop-1-en-2-amine?
The canonical SMILES for (Z)-1-[amino(cyclopropyl)amino]-1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]prop-1-en-2-amine is C/C(N)=C(\c1cc(N2CCOCC2C)nc(-c2ccnc3[nH]ccc23)n1)N(N)C1CC1.
What is the InChIKey of (Z)-1-[amino(cyclopropyl)amino]-1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]prop-1-en-2-amine?
The InChIKey is FYDOBVSRBWMWEJ-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H28N8O/c1-13-12-31-10-9-29(13)19-11-18(20(14(2)23)30(24)15-3-4-15)27-22(28-19)17-6-8-26-21-16(17)5-7-25-21/h5-8,11,13,15H,3-4,9-10,12,23-24H2,1-2H3,(H,25,26)/b20-14-.
What are the key properties of (Z)-1-[amino(cyclopropyl)amino]-1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]prop-1-en-2-amine?
(Z)-1-[amino(cyclopropyl)amino]-1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]prop-1-en-2-amine has a molecular weight of 420.52 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[amino(cyclopropyl)amino]-1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]prop-1-en-2-amine is sourced from PubChem (CID 139406127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).