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

C28H37N9O — CID 166459081

IUPAC2-[(Z)-1-amino-2-[2-amino-5-[5-[3-(piperazin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
SMILESN/C(=C\c1c(N)[nH]c2c1CN(c1ncc(N3CCC(CN4CCNCC4)C3)cn1)CC2)c1ccccc1O
InChIInChI=1S/C28H37N9O/c29-24(21-3-1-2-4-26(21)38)13-22-23-18-37(10-6-25(23)34-27(22)30)28-32-14-20(15-33-28)36-9-5-19(17-36)16-35-11-7-31-8-12-35/h1-4,13-15,19,31,34,38H,5-12,16-18,29-30H2/b24-13-
InChIKeyRDUFDADROOMQBF-CFRMEGHHSA-N
MW515.67 g/mol
LogP1.84
Rot. Bonds6

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

2-[(Z)-1-amino-2-[2-amino-5-[5-[3-(piperazin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol (PubChem CID 166459081) has the molecular formula C28H37N9O and a molecular weight of 515.67 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-[2-amino-5-[5-[3-(piperazin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-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-5-[5-[3-(piperazin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
PubChem CID166459081
Molecular FormulaC28H37N9O
Molecular Weight515.67 g/mol
Exact Mass515.31
IUPAC Name2-[(Z)-1-amino-2-[2-amino-5-[5-[3-(piperazin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
SMILESN/C(=C\c1c(N)[nH]c2c1CN(c1ncc(N3CCC(CN4CCNCC4)C3)cn1)CC2)c1ccccc1O
InChIInChI=1S/C28H37N9O/c29-24(21-3-1-2-4-26(21)38)13-22-23-18-37(10-6-25(23)34-27(22)30)28-32-14-20(15-33-28)36-9-5-19(17-36)16-35-11-7-31-8-12-35/h1-4,13-15,19,31,34,38H,5-12,16-18,29-30H2/b24-13-
InChIKeyRDUFDADROOMQBF-CFRMEGHHSA-N
XLogP1.84
TPSA135.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.67
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Related Compounds

6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 11
CID 135434951
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CID 137638482
2-{3-[(2,6-Dimethylphenyl)amino]imidazo[1,2-a]pyrimidin-2-yl}phenol
CID 15990343
1-[3-(4-hydroxyphenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 14660412
3-(4-Morpholin-4-yl-7-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenol
CID 42632991
3-(4-morpholino-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenol
CID 42635321
N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-[6-(2-hydroxy-phenyl)-pyridin-3-ylmethyl]-9H-purine-2,6-diamine
CID 136219283
5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol
CID 169452185
4-[3-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]phenol
CID 136098631
2-[5-[[2-[(4-Aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol
CID 155539272
4-[4-(4-fluorophenyl)-5-(2-phenyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]phenol
CID 168299154
2-{3-[(4-Methylphenyl)amino]imidazo[1,2-a]pyrimidin-2-yl}phenol
CID 16194405

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-[2-amino-5-[5-[3-(piperazin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-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-5-[5-[3-(piperazin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol (CID 166459081) is 2-[(Z)-1-amino-2-[2-amino-5-[5-[3-(piperazin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-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-5-[5-[3-(piperazin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-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-5-[5-[3-(piperazin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol is N/C(=C\c1c(N)[nH]c2c1CN(c1ncc(N3CCC(CN4CCNCC4)C3)cn1)CC2)c1ccccc1O.
What is the InChIKey of 2-[(Z)-1-amino-2-[2-amino-5-[5-[3-(piperazin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol?
The InChIKey is RDUFDADROOMQBF-CFRMEGHHSA-N. The full InChI is InChI=1S/C28H37N9O/c29-24(21-3-1-2-4-26(21)38)13-22-23-18-37(10-6-25(23)34-27(22)30)28-32-14-20(15-33-28)36-9-5-19(17-36)16-35-11-7-31-8-12-35/h1-4,13-15,19,31,34,38H,5-12,16-18,29-30H2/b24-13-.
What are the key properties of 2-[(Z)-1-amino-2-[2-amino-5-[5-[3-(piperazin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol?
2-[(Z)-1-amino-2-[2-amino-5-[5-[3-(piperazin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol has a molecular weight of 515.67 g/mol, XLogP of 1.84, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-amino-2-[2-amino-5-[5-[3-(piperazin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol is sourced from PubChem (CID 166459081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).