(3S)-6-[2-amino-5-[(2-fluorophenyl)methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol

C39H49FN10O3 — CID 144603484

IUPAC(3S)-6-[2-amino-5-[(2-fluorophenyl)methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2cc(CCC[C@@H](CCO)Nc3nc(N)nc4ccn(Cc5ccccc5OC)c34)n(Cc3ccccc3F)c12
InChIInChI=1S/C39H49FN10O3/c1-3-9-27(17-20-51)43-37-35-32(46-39(42)48-37)22-29(50(35)24-25-10-4-6-14-30(25)40)13-8-12-28(18-21-52)44-36-34-31(45-38(41)47-36)16-19-49(34)23-26-11-5-7-15-33(26)53-2/h4-7,10-11,14-16,19,22,27-28,51-52H,3,8-9,12-13,17-18,20-21,23-24H2,1-2H3,(H3,41,44,45,47)(H3,42,43,46,48)/t27-,28-/m0/s1
InChIKeyWOOPPVLGFUECFG-NSOVKSMOSA-N
MW724.89 g/mol
LogP5.73
Rot. Bonds19

About (3S)-6-[2-amino-5-[(2-fluorophenyl)methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol

(3S)-6-[2-amino-5-[(2-fluorophenyl)methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol (PubChem CID 144603484) has the molecular formula C39H49FN10O3 and a molecular weight of 724.89 g/mol. Its IUPAC name is (3S)-6-[2-amino-5-[(2-fluorophenyl)methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol.

Molecular Properties

Compound Name(3S)-6-[2-amino-5-[(2-fluorophenyl)methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
PubChem CID144603484
Molecular FormulaC39H49FN10O3
Molecular Weight724.89 g/mol
Exact Mass724.40
IUPAC Name(3S)-6-[2-amino-5-[(2-fluorophenyl)methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2cc(CCC[C@@H](CCO)Nc3nc(N)nc4ccn(Cc5ccccc5OC)c34)n(Cc3ccccc3F)c12
InChIInChI=1S/C39H49FN10O3/c1-3-9-27(17-20-51)43-37-35-32(46-39(42)48-37)22-29(50(35)24-25-10-4-6-14-30(25)40)13-8-12-28(18-21-52)44-36-34-31(45-38(41)47-36)16-19-49(34)23-26-11-5-7-15-33(26)53-2/h4-7,10-11,14-16,19,22,27-28,51-52H,3,8-9,12-13,17-18,20-21,23-24H2,1-2H3,(H3,41,44,45,47)(H3,42,43,46,48)/t27-,28-/m0/s1
InChIKeyWOOPPVLGFUECFG-NSOVKSMOSA-N
XLogP5.73
TPSA187.21 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500724.89
LogP ≤ 55.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (3S)-6-[2-amino-5-[(2-fluorophenyl)methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-(4-Fluoro-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 9910722
2-Phenoxy-4-[1-(piperidine-4-yl)-4-(4-fluorophenyl)-5-imidazolyl]pyrimidine
CID 15872388
4-[4-(4-Fluorophenyl)-1-(Piperidin-4-Yl)-1h-Imidazol-5-Yl]-2-(2-Methoxyphenoxy)pyrimidine
CID 15872406
2-(2,3-Dimethylphenoxy)-4-[4-(4-Fluorophenyl)-1-(Piperidin-4-Yl)-1h-Imidazol-5-Yl]pyrimidine
CID 18536630
1-(9-(8-fluorochroman-4-yl)-8-oxo-8,9-dihydro-7H-purin-2-yl)-1H-benzo[d]imidazole-6-carbonitrile
CID 45375956
(2S)-1-[4-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 57390669
(2S)-1-[4-[2-fluoro-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 57392475
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057675
5-[(2-Methoxyphenyl)methyl]-2-phenyl-imidazo[4,5-c]pyridine
CID 10403427
Antiproliferative agent-14
CID 86280647
(2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162643942
(2S)-2-[[6-[2-methoxy-4-[(2-piperazin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162646903

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[2-amino-5-[(2-fluorophenyl)methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?
The IUPAC name of (3S)-6-[2-amino-5-[(2-fluorophenyl)methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol (CID 144603484) is (3S)-6-[2-amino-5-[(2-fluorophenyl)methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol.
What is the SMILES notation for (3S)-6-[2-amino-5-[(2-fluorophenyl)methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?
The canonical SMILES for (3S)-6-[2-amino-5-[(2-fluorophenyl)methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol is CCC[C@@H](CCO)Nc1nc(N)nc2cc(CCC[C@@H](CCO)Nc3nc(N)nc4ccn(Cc5ccccc5OC)c34)n(Cc3ccccc3F)c12.
What is the InChIKey of (3S)-6-[2-amino-5-[(2-fluorophenyl)methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?
The InChIKey is WOOPPVLGFUECFG-NSOVKSMOSA-N. The full InChI is InChI=1S/C39H49FN10O3/c1-3-9-27(17-20-51)43-37-35-32(46-39(42)48-37)22-29(50(35)24-25-10-4-6-14-30(25)40)13-8-12-28(18-21-52)44-36-34-31(45-38(41)47-36)16-19-49(34)23-26-11-5-7-15-33(26)53-2/h4-7,10-11,14-16,19,22,27-28,51-52H,3,8-9,12-13,17-18,20-21,23-24H2,1-2H3,(H3,41,44,45,47)(H3,42,43,46,48)/t27-,28-/m0/s1.
What are the key properties of (3S)-6-[2-amino-5-[(2-fluorophenyl)methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?
(3S)-6-[2-amino-5-[(2-fluorophenyl)methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol has a molecular weight of 724.89 g/mol, XLogP of 5.73, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[2-amino-5-[(2-fluorophenyl)methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrrolo[3,2-d]pyrimidin-6-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol is sourced from PubChem (CID 144603484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).