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

C28H37N7O2S — CID 155550275

IUPAC(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-7H-pteridin-6-one
SMILESCCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1scnc1C)[C@H](CC)C(=O)N2C
InChIInChI=1S/C28H37N7O2S/c1-6-22-27(36)34(5)23-15-29-28(32-26(23)35(22)16-25-18(3)30-17-38-25)31-21-9-8-20(14-24(21)37-7-2)19-10-12-33(4)13-11-19/h8-9,14-15,17,19,22H,6-7,10-13,16H2,1-5H3,(H,29,31,32)/t22-/m1/s1
InChIKeyBLHAYQINYVYFNB-JOCHJYFZSA-N
MW535.72 g/mol
LogP4.95
Rot. Bonds8

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

(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-7H-pteridin-6-one (PubChem CID 155550275) has the molecular formula C28H37N7O2S and a molecular weight of 535.72 g/mol. Its IUPAC name is (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-7H-pteridin-6-one
PubChem CID155550275
Molecular FormulaC28H37N7O2S
Molecular Weight535.72 g/mol
Exact Mass535.27
IUPAC Name(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-7H-pteridin-6-one
SMILESCCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1scnc1C)[C@H](CC)C(=O)N2C
InChIInChI=1S/C28H37N7O2S/c1-6-22-27(36)34(5)23-15-29-28(32-26(23)35(22)16-25-18(3)30-17-38-25)31-21-9-8-20(14-24(21)37-7-2)19-10-12-33(4)13-11-19/h8-9,14-15,17,19,22H,6-7,10-13,16H2,1-5H3,(H,29,31,32)/t22-/m1/s1
InChIKeyBLHAYQINYVYFNB-JOCHJYFZSA-N
XLogP4.95
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.72
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-7H-pteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-7H-pteridin-6-one?
The IUPAC name of (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-7H-pteridin-6-one (CID 155550275) is (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-7H-pteridin-6-one.
What is the SMILES notation for (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-7H-pteridin-6-one?
The canonical SMILES for (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-7H-pteridin-6-one is CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1scnc1C)[C@H](CC)C(=O)N2C.
What is the InChIKey of (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-7H-pteridin-6-one?
The InChIKey is BLHAYQINYVYFNB-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H37N7O2S/c1-6-22-27(36)34(5)23-15-29-28(32-26(23)35(22)16-25-18(3)30-17-38-25)31-21-9-8-20(14-24(21)37-7-2)19-10-12-33(4)13-11-19/h8-9,14-15,17,19,22H,6-7,10-13,16H2,1-5H3,(H,29,31,32)/t22-/m1/s1.
What are the key properties of (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-7H-pteridin-6-one?
(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-7H-pteridin-6-one has a molecular weight of 535.72 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-7H-pteridin-6-one is sourced from PubChem (CID 155550275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).