3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one

C25H27N5O2 — CID 155510571

IUPAC3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H27N5O2/c1-29-15-18(17-8-10-21(11-9-17)32-20-6-4-3-5-7-20)14-19(16-29)27-25-28-22-12-13-26-23(22)24(31)30(25)2/h3-13,18-19,26H,14-16H2,1-2H3,(H,27,28)/t18-,19+/m0/s1
InChIKeyGVHCILCLTWXBGA-RBUKOAKNSA-N
MW429.52 g/mol
LogP3.95
Rot. Bonds5

About 3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 155510571) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID155510571
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H27N5O2/c1-29-15-18(17-8-10-21(11-9-17)32-20-6-4-3-5-7-20)14-19(16-29)27-25-28-22-12-13-26-23(22)24(31)30(25)2/h3-13,18-19,26H,14-16H2,1-2H3,(H,27,28)/t18-,19+/m0/s1
InChIKeyGVHCILCLTWXBGA-RBUKOAKNSA-N
XLogP3.95
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 135394452
Brd-IN-3
CID 138105961
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280226
3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 155520495
N-(6-methoxy-3-pyridinyl)-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11503616
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridinyl)acetamide
CID 11525776
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(6-methoxy-3-pyridinyl)acetamide
CID 11584027
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-pyridin-2-ylacetamide
CID 11676986
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(pyridin-4-ylmethyl)acetamide
CID 11677252
1,3-dimethyl-6-[4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 44451129
1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 44451491
2-Amino-7-(3-methoxy-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135453917

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 155510571) is 3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one is CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is GVHCILCLTWXBGA-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-29-15-18(17-8-10-21(11-9-17)32-20-6-4-3-5-7-20)14-19(16-29)27-25-28-22-12-13-26-23(22)24(31)30(25)2/h3-13,18-19,26H,14-16H2,1-2H3,(H,27,28)/t18-,19+/m0/s1.
What are the key properties of 3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 429.52 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155510571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).