6-(2,9-diazaspiro[4.5]decan-2-yl)-N-[(E)-2-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methoxy]-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]-3-iminoprop-1-enyl]pyridin-2-amine

C56H53F2N13O3 — CID 171517402

IUPAC6-(2,9-diazaspiro[4.5]decan-2-yl)-N-[(E)-2-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methoxy]-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]-3-iminoprop-1-enyl]pyridin-2-amine
SMILES[H]/N=C/C(=C\Nc1cccc(N2CCC3(CCCNC3)C2)n1)c1ccnc(-c2c(F)ccc(-c3cc(-c4cnn(-c5cccc(OC[C@H]6Cc7ccccc7CN6)n5)c4)nc(-c4c(F)cccc4OC)n3)c2OC)n1
InChIInChI=1S/C56H53F2N13O3/c1-72-46-12-5-11-41(57)51(46)55-66-44(38-30-64-71(31-38)49-15-7-16-50(69-49)74-32-39-25-35-9-3-4-10-36(35)28-62-39)26-45(67-55)40-17-18-42(58)52(53(40)73-2)54-61-23-19-43(65-54)37(27-59)29-63-47-13-6-14-48(68-47)70-24-21-56(34-70)20-8-22-60-33-56/h3-7,9-19,23,26-27,29-31,39,59-60,62H,8,20-22,24-25,28,32-34H2,1-2H3,(H,63,68)/b37-29+,59-27+/t39-,56?/m1/s1
InChIKeyVLIPZENEMOWPTB-RAEKYYLOSA-N
MW994.12 g/mol
LogP8.98
Rot. Bonds15

About 6-(2,9-diazaspiro[4.5]decan-2-yl)-N-[(E)-2-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methoxy]-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]-3-iminoprop-1-enyl]pyridin-2-amine

6-(2,9-diazaspiro[4.5]decan-2-yl)-N-[(E)-2-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methoxy]-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]-3-iminoprop-1-enyl]pyridin-2-amine (PubChem CID 171517402) has the molecular formula C56H53F2N13O3 and a molecular weight of 994.12 g/mol. Its IUPAC name is 6-(2,9-diazaspiro[4.5]decan-2-yl)-N-[(E)-2-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methoxy]-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]-3-iminoprop-1-enyl]pyridin-2-amine.

Molecular Properties

Compound Name6-(2,9-diazaspiro[4.5]decan-2-yl)-N-[(E)-2-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methoxy]-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]-3-iminoprop-1-enyl]pyridin-2-amine
PubChem CID171517402
Molecular FormulaC56H53F2N13O3
Molecular Weight994.12 g/mol
Exact Mass993.44
IUPAC Name6-(2,9-diazaspiro[4.5]decan-2-yl)-N-[(E)-2-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methoxy]-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]-3-iminoprop-1-enyl]pyridin-2-amine
SMILES[H]/N=C/C(=C\Nc1cccc(N2CCC3(CCCNC3)C2)n1)c1ccnc(-c2c(F)ccc(-c3cc(-c4cnn(-c5cccc(OC[C@H]6Cc7ccccc7CN6)n5)c4)nc(-c4c(F)cccc4OC)n3)c2OC)n1
InChIInChI=1S/C56H53F2N13O3/c1-72-46-12-5-11-41(57)51(46)55-66-44(38-30-64-71(31-38)49-15-7-16-50(69-49)74-32-39-25-35-9-3-4-10-36(35)28-62-39)26-45(67-55)40-17-18-42(58)52(53(40)73-2)54-61-23-19-43(65-54)37(27-59)29-63-47-13-6-14-48(68-47)70-24-21-56(34-70)20-8-22-60-33-56/h3-7,9-19,23,26-27,29-31,39,59-60,62H,8,20-22,24-25,28,32-34H2,1-2H3,(H,63,68)/b37-29+,59-27+/t39-,56?/m1/s1
InChIKeyVLIPZENEMOWPTB-RAEKYYLOSA-N
XLogP8.98
TPSA186.03 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.12
LogP ≤ 58.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-(2,9-diazaspiro[4.5]decan-2-yl)-N-[(E)-2-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methoxy]-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]-3-iminoprop-1-enyl]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl)-5,6-dihydro-11H-pyrazolo[1,5-d][1,2,4]triazolo[4,3-a][1,4]diazepin-8-amine
CID 146310276
N-(7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl)-5,6-dihydro-11H-imidazo[1,2-a]pyrazolo[1,5-d][1,4]diazepin-8-amine
CID 146310304
N-(7,8-difluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl)-5,6-dihydro-11H-imidazo[1,2-a]pyrazolo[1,5-d][1,4]diazepin-8-amine
CID 146310321
US12421228, Example 42
CID 155235326
US12421228, Example 44
CID 155240332
N-[4-[[3-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
CID 24855948
N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
CID 66731608
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine
CID 66731631
N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine
CID 66731737
N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
CID 66731907
N-[4-[3-[2-[3-(3,3-difluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]pyridin-2-yl]oxyphenyl]-4-phenylphthalazin-1-amine
CID 66731947
N-[4-[[3-[2-[3-(3-fluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
CID 66732134

Frequently Asked Questions

What is the IUPAC name of 6-(2,9-diazaspiro[4.5]decan-2-yl)-N-[(E)-2-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methoxy]-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]-3-iminoprop-1-enyl]pyridin-2-amine?
The IUPAC name of 6-(2,9-diazaspiro[4.5]decan-2-yl)-N-[(E)-2-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methoxy]-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]-3-iminoprop-1-enyl]pyridin-2-amine (CID 171517402) is 6-(2,9-diazaspiro[4.5]decan-2-yl)-N-[(E)-2-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methoxy]-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]-3-iminoprop-1-enyl]pyridin-2-amine.
What is the SMILES notation for 6-(2,9-diazaspiro[4.5]decan-2-yl)-N-[(E)-2-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methoxy]-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]-3-iminoprop-1-enyl]pyridin-2-amine?
The canonical SMILES for 6-(2,9-diazaspiro[4.5]decan-2-yl)-N-[(E)-2-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methoxy]-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]-3-iminoprop-1-enyl]pyridin-2-amine is [H]/N=C/C(=C\Nc1cccc(N2CCC3(CCCNC3)C2)n1)c1ccnc(-c2c(F)ccc(-c3cc(-c4cnn(-c5cccc(OC[C@H]6Cc7ccccc7CN6)n5)c4)nc(-c4c(F)cccc4OC)n3)c2OC)n1.
What is the InChIKey of 6-(2,9-diazaspiro[4.5]decan-2-yl)-N-[(E)-2-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methoxy]-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]-3-iminoprop-1-enyl]pyridin-2-amine?
The InChIKey is VLIPZENEMOWPTB-RAEKYYLOSA-N. The full InChI is InChI=1S/C56H53F2N13O3/c1-72-46-12-5-11-41(57)51(46)55-66-44(38-30-64-71(31-38)49-15-7-16-50(69-49)74-32-39-25-35-9-3-4-10-36(35)28-62-39)26-45(67-55)40-17-18-42(58)52(53(40)73-2)54-61-23-19-43(65-54)37(27-59)29-63-47-13-6-14-48(68-47)70-24-21-56(34-70)20-8-22-60-33-56/h3-7,9-19,23,26-27,29-31,39,59-60,62H,8,20-22,24-25,28,32-34H2,1-2H3,(H,63,68)/b37-29+,59-27+/t39-,56?/m1/s1.
What are the key properties of 6-(2,9-diazaspiro[4.5]decan-2-yl)-N-[(E)-2-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methoxy]-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]-3-iminoprop-1-enyl]pyridin-2-amine?
6-(2,9-diazaspiro[4.5]decan-2-yl)-N-[(E)-2-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methoxy]-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]-3-iminoprop-1-enyl]pyridin-2-amine has a molecular weight of 994.12 g/mol, XLogP of 8.98, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,9-diazaspiro[4.5]decan-2-yl)-N-[(E)-2-[2-[6-fluoro-3-[2-(2-fluoro-6-methoxyphenyl)-6-[1-[6-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methoxy]-2-pyridinyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methoxyphenyl]pyrimidin-4-yl]-3-iminoprop-1-enyl]pyridin-2-amine is sourced from PubChem (CID 171517402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).