4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C30H36BrN7O3 — CID 122187522

IUPAC4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(Br)c1
InChIInChI=1S/C30H36BrN7O3/c1-5-24-29(40)37(3)25-17-32-30(35-27(25)38(24)18-19-7-6-8-21(31)15-19)34-23-10-9-20(16-26(23)41-4)28(39)33-22-11-13-36(2)14-12-22/h6-10,15-17,22,24H,5,11-14,18H2,1-4H3,(H,33,39)(H,32,34,35)/t24-/m1/s1
InChIKeyRCDQFASKGQECOZ-XMMPIXPASA-N
MW622.57 g/mol
LogP4.58
Rot. Bonds8

About 4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 122187522) has the molecular formula C30H36BrN7O3 and a molecular weight of 622.57 g/mol. Its IUPAC name is 4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID122187522
Molecular FormulaC30H36BrN7O3
Molecular Weight622.57 g/mol
Exact Mass621.21
IUPAC Name4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(Br)c1
InChIInChI=1S/C30H36BrN7O3/c1-5-24-29(40)37(3)25-17-32-30(35-27(25)38(24)18-19-7-6-8-21(31)15-19)34-23-10-9-20(16-26(23)41-4)28(39)33-22-11-13-36(2)14-12-22/h6-10,15-17,22,24H,5,11-14,18H2,1-4H3,(H,33,39)(H,32,34,35)/t24-/m1/s1
InChIKeyRCDQFASKGQECOZ-XMMPIXPASA-N
XLogP4.58
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 122187522) is 4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(Br)c1.
What is the InChIKey of 4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is RCDQFASKGQECOZ-XMMPIXPASA-N. The full InChI is InChI=1S/C30H36BrN7O3/c1-5-24-29(40)37(3)25-17-32-30(35-27(25)38(24)18-19-7-6-8-21(31)15-19)34-23-10-9-20(16-26(23)41-4)28(39)33-22-11-13-36(2)14-12-22/h6-10,15-17,22,24H,5,11-14,18H2,1-4H3,(H,33,39)(H,32,34,35)/t24-/m1/s1.
What are the key properties of 4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 622.57 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 122187522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).