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

C30H37ClN6O2 — CID 155519748

IUPAC(7R)-8-[(3-chlorophenyl)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(Cl)c1)[C@H](CC)C(=O)N2C
InChIInChI=1S/C30H37ClN6O2/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
InChIKeyDTKNQMRYSGVPEX-RUZDIDTESA-N
MW549.12 g/mol
LogP5.84
Rot. Bonds8

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

(7R)-8-[(3-chlorophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one (PubChem CID 155519748) has the molecular formula C30H37ClN6O2 and a molecular weight of 549.12 g/mol. Its IUPAC name is (7R)-8-[(3-chlorophenyl)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-chlorophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one
PubChem CID155519748
Molecular FormulaC30H37ClN6O2
Molecular Weight549.12 g/mol
Exact Mass548.27
IUPAC Name(7R)-8-[(3-chlorophenyl)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(Cl)c1)[C@H](CC)C(=O)N2C
InChIInChI=1S/C30H37ClN6O2/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
InChIKeyDTKNQMRYSGVPEX-RUZDIDTESA-N
XLogP5.84
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.12
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7R)-8-[(3-chlorophenyl)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-chlorophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one (CID 155519748) is (7R)-8-[(3-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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(Cl)c1)[C@H](CC)C(=O)N2C.
What is the InChIKey of (7R)-8-[(3-chlorophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one?
The InChIKey is DTKNQMRYSGVPEX-RUZDIDTESA-N. The full InChI is InChI=1S/C30H37ClN6O2/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-chlorophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one?
(7R)-8-[(3-chlorophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one has a molecular weight of 549.12 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-[(3-chlorophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 155519748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).