7-[4-[3-[3-[5-[3-[cyclopropyl(methyl)amino]-2-hydroxypropoxy]-2-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

C50H50N8O6 — CID 138555602

IUPAC7-[4-[3-[3-[5-[3-[cyclopropyl(methyl)amino]-2-hydroxypropoxy]-2-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCN(CC(O)COc1ccc(-c2cn(-c3ccccc3)c3c(=O)[nH]cnc23)c(C2CCN(CC(O)COc3ccc(-c4cn(-c5ccccc5)c5c(=O)[nH]cnc45)cc3)C2)c1)C1CC1
InChIInChI=1S/C50H50N8O6/c1-55(34-14-15-34)24-37(59)28-64-40-18-19-41(44-27-58(36-10-6-3-7-11-36)48-46(44)52-31-54-50(48)62)42(22-40)33-20-21-56(23-33)25-38(60)29-63-39-16-12-32(13-17-39)43-26-57(35-8-4-2-5-9-35)47-45(43)51-30-53-49(47)61/h2-13,16-19,22,26-27,30-31,33-34,37-38,59-60H,14-15,20-21,23-25,28-29H2,1H3,(H,51,53,61)(H,52,54,62)
InChIKeyFHLQCBJCBXYMPS-UHFFFAOYSA-N
MW859.00 g/mol
LogP6.14
Rot. Bonds16

About 7-[4-[3-[3-[5-[3-[cyclopropyl(methyl)amino]-2-hydroxypropoxy]-2-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

7-[4-[3-[3-[5-[3-[cyclopropyl(methyl)amino]-2-hydroxypropoxy]-2-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 138555602) has the molecular formula C50H50N8O6 and a molecular weight of 859.00 g/mol. Its IUPAC name is 7-[4-[3-[3-[5-[3-[cyclopropyl(methyl)amino]-2-hydroxypropoxy]-2-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-[3-[3-[5-[3-[cyclopropyl(methyl)amino]-2-hydroxypropoxy]-2-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID138555602
Molecular FormulaC50H50N8O6
Molecular Weight859.00 g/mol
Exact Mass858.39
IUPAC Name7-[4-[3-[3-[5-[3-[cyclopropyl(methyl)amino]-2-hydroxypropoxy]-2-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCN(CC(O)COc1ccc(-c2cn(-c3ccccc3)c3c(=O)[nH]cnc23)c(C2CCN(CC(O)COc3ccc(-c4cn(-c5ccccc5)c5c(=O)[nH]cnc45)cc3)C2)c1)C1CC1
InChIInChI=1S/C50H50N8O6/c1-55(34-14-15-34)24-37(59)28-64-40-18-19-41(44-27-58(36-10-6-3-7-11-36)48-46(44)52-31-54-50(48)62)42(22-40)33-20-21-56(23-33)25-38(60)29-63-39-16-12-32(13-17-39)43-26-57(35-8-4-2-5-9-35)47-45(43)51-30-53-49(47)61/h2-13,16-19,22,26-27,30-31,33-34,37-38,59-60H,14-15,20-21,23-25,28-29H2,1H3,(H,51,53,61)(H,52,54,62)
InChIKeyFHLQCBJCBXYMPS-UHFFFAOYSA-N
XLogP6.14
TPSA166.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.00
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 7-[4-[3-[3-[5-[3-[cyclopropyl(methyl)amino]-2-hydroxypropoxy]-2-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-[3-[5-[3-[cyclopropyl(methyl)amino]-2-hydroxypropoxy]-2-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[4-[3-[3-[5-[3-[cyclopropyl(methyl)amino]-2-hydroxypropoxy]-2-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 138555602) is 7-[4-[3-[3-[5-[3-[cyclopropyl(methyl)amino]-2-hydroxypropoxy]-2-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-[3-[3-[5-[3-[cyclopropyl(methyl)amino]-2-hydroxypropoxy]-2-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-[3-[3-[5-[3-[cyclopropyl(methyl)amino]-2-hydroxypropoxy]-2-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is CN(CC(O)COc1ccc(-c2cn(-c3ccccc3)c3c(=O)[nH]cnc23)c(C2CCN(CC(O)COc3ccc(-c4cn(-c5ccccc5)c5c(=O)[nH]cnc45)cc3)C2)c1)C1CC1.
What is the InChIKey of 7-[4-[3-[3-[5-[3-[cyclopropyl(methyl)amino]-2-hydroxypropoxy]-2-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is FHLQCBJCBXYMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N8O6/c1-55(34-14-15-34)24-37(59)28-64-40-18-19-41(44-27-58(36-10-6-3-7-11-36)48-46(44)52-31-54-50(48)62)42(22-40)33-20-21-56(23-33)25-38(60)29-63-39-16-12-32(13-17-39)43-26-57(35-8-4-2-5-9-35)47-45(43)51-30-53-49(47)61/h2-13,16-19,22,26-27,30-31,33-34,37-38,59-60H,14-15,20-21,23-25,28-29H2,1H3,(H,51,53,61)(H,52,54,62).
What are the key properties of 7-[4-[3-[3-[5-[3-[cyclopropyl(methyl)amino]-2-hydroxypropoxy]-2-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
7-[4-[3-[3-[5-[3-[cyclopropyl(methyl)amino]-2-hydroxypropoxy]-2-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 859.00 g/mol, XLogP of 6.14, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-[3-[5-[3-[cyclopropyl(methyl)amino]-2-hydroxypropoxy]-2-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 138555602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).