1-(1H-indol-2-yl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-[3-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyliminomethyl]phenyl]ethanone

C50H47N13O3 — CID 157114390

IUPAC1-(1H-indol-2-yl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-[3-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyliminomethyl]phenyl]ethanone
SMILESC(=N/Cc1cc(N2CCOCC2)n2nc(-c3ccncc3)cc2n1)\c1cc2ccccc2[nH]1.CC(=O)c1cccc(/C=N/Cc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1
InChIInChI=1S/C25H23N7O.C25H24N6O2/c1-2-4-22-19(3-1)13-20(28-22)16-27-17-21-14-25(31-9-11-33-12-10-31)32-24(29-21)15-23(30-32)18-5-7-26-8-6-18;1-18(32)21-4-2-3-19(13-21)16-27-17-22-14-25(30-9-11-33-12-10-30)31-24(28-22)15-23(29-31)20-5-7-26-8-6-20/h1-8,13-16,28H,9-12,17H2;2-8,13-16H,9-12,17H2,1H3/b2*27-16+
InChIKeyAHFMSAVMSKWOQC-XQNMUTJFSA-N
MW878.01 g/mol
LogP7.18
Rot. Bonds11

About 1-(1H-indol-2-yl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-[3-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyliminomethyl]phenyl]ethanone

1-(1H-indol-2-yl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-[3-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyliminomethyl]phenyl]ethanone (PubChem CID 157114390) has the molecular formula C50H47N13O3 and a molecular weight of 878.01 g/mol. Its IUPAC name is 1-(1H-indol-2-yl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-[3-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyliminomethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-(1H-indol-2-yl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-[3-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyliminomethyl]phenyl]ethanone
PubChem CID157114390
Molecular FormulaC50H47N13O3
Molecular Weight878.01 g/mol
Exact Mass877.39
IUPAC Name1-(1H-indol-2-yl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-[3-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyliminomethyl]phenyl]ethanone
SMILESC(=N/Cc1cc(N2CCOCC2)n2nc(-c3ccncc3)cc2n1)\c1cc2ccccc2[nH]1.CC(=O)c1cccc(/C=N/Cc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1
InChIInChI=1S/C25H23N7O.C25H24N6O2/c1-2-4-22-19(3-1)13-20(28-22)16-27-17-21-14-25(31-9-11-33-12-10-31)32-24(29-21)15-23(30-32)18-5-7-26-8-6-18;1-18(32)21-4-2-3-19(13-21)16-27-17-22-14-25(30-9-11-33-12-10-30)31-24(28-22)15-23(29-31)20-5-7-26-8-6-20/h1-8,13-16,28H,9-12,17H2;2-8,13-16H,9-12,17H2,1H3/b2*27-16+
InChIKeyAHFMSAVMSKWOQC-XQNMUTJFSA-N
XLogP7.18
TPSA168.68 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.01
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(1H-indol-2-yl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-[3-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyliminomethyl]phenyl]ethanone with MolForge

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Related Compounds

4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine
CID 25229526
Pyrazolo pyrimidine, 5v
CID 44520825
Pyrazolo pyrimidine, 5n
CID 44520818
Pyrazolo pyrimidine, 5p
CID 44520820
Pyrazolo pyrimidine, 5r
CID 44520822
1-[3-[5-(4-Morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone
CID 24994202
4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phenyl)-1Hpyrazol-4-yl]-N-[2-(4-morpholinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 46236622
N-(3-(2-(2-(2-morpholinoethylamino)pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883717
N-(6-(4-(4-fluorophenyl)-1-(2-morpholinoethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)quinoline-4-carboxamide
CID 76282804
N-(6-(4-(4-fluorophenyl)-1-(2-morpholinoethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 76282805
N-[6-[3-(4-fluorophenyl)-5-[1-(3-fluoropropyl)piperidin-4-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 90241963
N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 118537191

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-2-yl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-[3-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyliminomethyl]phenyl]ethanone?
The IUPAC name of 1-(1H-indol-2-yl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-[3-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyliminomethyl]phenyl]ethanone (CID 157114390) is 1-(1H-indol-2-yl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-[3-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyliminomethyl]phenyl]ethanone.
What is the SMILES notation for 1-(1H-indol-2-yl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-[3-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyliminomethyl]phenyl]ethanone?
The canonical SMILES for 1-(1H-indol-2-yl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-[3-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyliminomethyl]phenyl]ethanone is C(=N/Cc1cc(N2CCOCC2)n2nc(-c3ccncc3)cc2n1)\c1cc2ccccc2[nH]1.CC(=O)c1cccc(/C=N/Cc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1.
What is the InChIKey of 1-(1H-indol-2-yl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-[3-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyliminomethyl]phenyl]ethanone?
The InChIKey is AHFMSAVMSKWOQC-XQNMUTJFSA-N. The full InChI is InChI=1S/C25H23N7O.C25H24N6O2/c1-2-4-22-19(3-1)13-20(28-22)16-27-17-21-14-25(31-9-11-33-12-10-31)32-24(29-21)15-23(30-32)18-5-7-26-8-6-18;1-18(32)21-4-2-3-19(13-21)16-27-17-22-14-25(30-9-11-33-12-10-30)31-24(28-22)15-23(29-31)20-5-7-26-8-6-20/h1-8,13-16,28H,9-12,17H2;2-8,13-16H,9-12,17H2,1H3/b2*27-16+.
What are the key properties of 1-(1H-indol-2-yl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-[3-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyliminomethyl]phenyl]ethanone?
1-(1H-indol-2-yl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-[3-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyliminomethyl]phenyl]ethanone has a molecular weight of 878.01 g/mol, XLogP of 7.18, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-2-yl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-[3-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyliminomethyl]phenyl]ethanone is sourced from PubChem (CID 157114390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).