4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide

C35H37N7O3 — CID 160993963

IUPAC4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCCC(=O)NC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5ccn(C)c45)c3)cc2C)CC1
InChIInChI=1S/C35H37N7O3/c1-5-31(43)37-26-12-17-42(18-13-26)29-11-10-27(19-23(29)3)38-34(44)24-9-8-22(2)30(20-24)45-35-32-28(14-16-41(32)4)39-33(40-35)25-7-6-15-36-21-25/h6-11,14-16,19-21,26H,5,12-13,17-18H2,1-4H3,(H,37,43)(H,38,44)
InChIKeyWHCHUJYWGCZLIG-UHFFFAOYSA-N
MW603.73 g/mol
LogP6.19
Rot. Bonds8

About 4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide

4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 160993963) has the molecular formula C35H37N7O3 and a molecular weight of 603.73 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

Compound Name4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
PubChem CID160993963
Molecular FormulaC35H37N7O3
Molecular Weight603.73 g/mol
Exact Mass603.30
IUPAC Name4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCCC(=O)NC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5ccn(C)c45)c3)cc2C)CC1
InChIInChI=1S/C35H37N7O3/c1-5-31(43)37-26-12-17-42(18-13-26)29-11-10-27(19-23(29)3)38-34(44)24-9-8-22(2)30(20-24)45-35-32-28(14-16-41(32)4)39-33(40-35)25-7-6-15-36-21-25/h6-11,14-16,19-21,26H,5,12-13,17-18H2,1-4H3,(H,37,43)(H,38,44)
InChIKeyWHCHUJYWGCZLIG-UHFFFAOYSA-N
XLogP6.19
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?
The IUPAC name of 4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide (CID 160993963) is 4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide.
What is the SMILES notation for 4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?
The canonical SMILES for 4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide is CCC(=O)NC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5ccn(C)c45)c3)cc2C)CC1.
What is the InChIKey of 4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?
The InChIKey is WHCHUJYWGCZLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O3/c1-5-31(43)37-26-12-17-42(18-13-26)29-11-10-27(19-23(29)3)38-34(44)24-9-8-22(2)30(20-24)45-35-32-28(14-16-41(32)4)39-33(40-35)25-7-6-15-36-21-25/h6-11,14-16,19-21,26H,5,12-13,17-18H2,1-4H3,(H,37,43)(H,38,44).
What are the key properties of 4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?
4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 603.73 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 160993963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).