2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol

C24H30N8O — CID 166458307

IUPAC2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
SMILESCC1c2c([nH]c(N)c2/C=C(\N)c2ccccc2O)CCN1c1ncc(N2CCNCC2)cn1
InChIInChI=1S/C24H30N8O/c1-15-22-18(12-19(25)17-4-2-3-5-21(17)33)23(26)30-20(22)6-9-32(15)24-28-13-16(14-29-24)31-10-7-27-8-11-31/h2-5,12-15,27,30,33H,6-11,25-26H2,1H3/b19-12-
InChIKeyNBYQPNWAZUYOHF-UNOMPAQXSA-N
MW446.56 g/mol
LogP2.08
Rot. Bonds4

About 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol

2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol (PubChem CID 166458307) has the molecular formula C24H30N8O and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol.

Molecular Properties

Compound Name2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
PubChem CID166458307
Molecular FormulaC24H30N8O
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC Name2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
SMILESCC1c2c([nH]c(N)c2/C=C(\N)c2ccccc2O)CCN1c1ncc(N2CCNCC2)cn1
InChIInChI=1S/C24H30N8O/c1-15-22-18(12-19(25)17-4-2-3-5-21(17)33)23(26)30-20(22)6-9-32(15)24-28-13-16(14-29-24)31-10-7-27-8-11-31/h2-5,12-15,27,30,33H,6-11,25-26H2,1H3/b19-12-
InChIKeyNBYQPNWAZUYOHF-UNOMPAQXSA-N
XLogP2.08
TPSA132.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol with MolForge

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Related Compounds

2-[(Z)-1-amino-2-[(4R)-2-amino-4-methyl-5-(5-piperidin-4-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol;ethane
CID 170613684
2-[(3S)-3-methyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
CID 166459038
2-[(Z)-1-amino-2-(2-amino-4-methyl-5-pyrrolidin-3-yl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl)ethenyl]phenol
CID 166459136
2-[(Z)-1-amino-2-[2-amino-4-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
CID 170613236
2-[(Z)-1-amino-2-(2-amino-4-ethyl-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl)ethenyl]phenol
CID 166458257
2-[(Z)-1-amino-2-[2-amino-4-(difluoromethyl)-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
CID 170613821
2-[3-[4-[2-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanal;ethane;methanol
CID 170613450
2-[(Z)-1-amino-2-[2-amino-5-[1-[1-(2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]piperidin-4-yl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
CID 166459652
2-[3-[[4-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanal;methanol
CID 166459112
2-[4-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-2-yl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
CID 166459336
2-[(3R)-3-methyl-4-(5-piperidin-4-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),12-trien-12-yl]phenol
CID 167284743
6-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]-N-[1-[2-[[1-(hydroxymethyl)isoquinolin-6-yl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide
CID 170612945

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol?
The IUPAC name of 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol (CID 166458307) is 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol.
What is the SMILES notation for 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol?
The canonical SMILES for 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol is CC1c2c([nH]c(N)c2/C=C(\N)c2ccccc2O)CCN1c1ncc(N2CCNCC2)cn1.
What is the InChIKey of 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol?
The InChIKey is NBYQPNWAZUYOHF-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H30N8O/c1-15-22-18(12-19(25)17-4-2-3-5-21(17)33)23(26)30-20(22)6-9-32(15)24-28-13-16(14-29-24)31-10-7-27-8-11-31/h2-5,12-15,27,30,33H,6-11,25-26H2,1H3/b19-12-.
What are the key properties of 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol?
2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol has a molecular weight of 446.56 g/mol, XLogP of 2.08, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol is sourced from PubChem (CID 166458307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).