(7R)-8-[(3-bromophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one

C30H37BrN6O2 — CID 155522472

IUPAC(7R)-8-[(3-bromophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one
SMILESCCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(Br)c1)[C@H](CC)C(=O)N2C
InChIInChI=1S/C30H37BrN6O2/c1-5-25-29(38)36(4)26-18-32-30(34-28(26)37(25)19-20-8-7-9-23(31)16-20)33-24-11-10-22(17-27(24)39-6-2)21-12-14-35(3)15-13-21/h7-11,16-18,21,25H,5-6,12-15,19H2,1-4H3,(H,32,33,34)/t25-/m1/s1
InChIKeyKPXMSUZHJCHOTN-RUZDIDTESA-N
MW593.57 g/mol
LogP5.95
Rot. Bonds8

About (7R)-8-[(3-bromophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one

(7R)-8-[(3-bromophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one (PubChem CID 155522472) has the molecular formula C30H37BrN6O2 and a molecular weight of 593.57 g/mol. Its IUPAC name is (7R)-8-[(3-bromophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-8-[(3-bromophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one
PubChem CID155522472
Molecular FormulaC30H37BrN6O2
Molecular Weight593.57 g/mol
Exact Mass592.22
IUPAC Name(7R)-8-[(3-bromophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one
SMILESCCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(Br)c1)[C@H](CC)C(=O)N2C
InChIInChI=1S/C30H37BrN6O2/c1-5-25-29(38)36(4)26-18-32-30(34-28(26)37(25)19-20-8-7-9-23(31)16-20)33-24-11-10-22(17-27(24)39-6-2)21-12-14-35(3)15-13-21/h7-11,16-18,21,25H,5-6,12-15,19H2,1-4H3,(H,32,33,34)/t25-/m1/s1
InChIKeyKPXMSUZHJCHOTN-RUZDIDTESA-N
XLogP5.95
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.57
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one
CID 137347776
(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one
CID 137347775
4-[[(7R)-8-Cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methyl-4-piperidyl)benzamide
CID 58009759
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-propan-2-yloxybenzamide
CID 155533055
4-[[(7R)-7-ethyl-5-methyl-8-(2-methylpropyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 122187521
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
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(2-methylpropoxy)benzamide
CID 122187525
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-phenylmethoxybenzamide
CID 122187526
3-methoxy-4-[[(7R)-5-methyl-7-(2-methylpropyl)-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 145963915
4-[[(7R)-8-cyclohexyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 145972096
4-[[(7R)-8-cyclohexyl-7-ethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 145972286
3-methoxy-4-[[(7R)-5-methyl-7-(2-methylpropyl)-8-(oxan-4-yl)-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 145975701

Frequently Asked Questions

What is the IUPAC name of (7R)-8-[(3-bromophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one?
The IUPAC name of (7R)-8-[(3-bromophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one (CID 155522472) is (7R)-8-[(3-bromophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one.
What is the SMILES notation for (7R)-8-[(3-bromophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one?
The canonical SMILES for (7R)-8-[(3-bromophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one is CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(Br)c1)[C@H](CC)C(=O)N2C.
What is the InChIKey of (7R)-8-[(3-bromophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one?
The InChIKey is KPXMSUZHJCHOTN-RUZDIDTESA-N. The full InChI is InChI=1S/C30H37BrN6O2/c1-5-25-29(38)36(4)26-18-32-30(34-28(26)37(25)19-20-8-7-9-23(31)16-20)33-24-11-10-22(17-27(24)39-6-2)21-12-14-35(3)15-13-21/h7-11,16-18,21,25H,5-6,12-15,19H2,1-4H3,(H,32,33,34)/t25-/m1/s1.
What are the key properties of (7R)-8-[(3-bromophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one?
(7R)-8-[(3-bromophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one has a molecular weight of 593.57 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-[(3-bromophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 155522472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).