1-ethyl-3-[4-(7-methylsulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea

C21H28N6O4S — CID 44817154

IUPAC1-ethyl-3-[4-(7-methylsulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(S(C)(=O)=O)C3)cc1
InChIInChI=1S/C21H28N6O4S/c1-3-22-21(28)23-16-6-4-15(5-7-16)19-24-18-14-27(32(2,29)30)9-8-17(18)20(25-19)26-10-12-31-13-11-26/h4-7H,3,8-14H2,1-2H3,(H2,22,23,28)
InChIKeyFIPDNVBPIVBENA-UHFFFAOYSA-N
MW460.56 g/mol
LogP1.44
Rot. Bonds5

About 1-ethyl-3-[4-(7-methylsulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea

1-ethyl-3-[4-(7-methylsulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea (PubChem CID 44817154) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-ethyl-3-[4-(7-methylsulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(7-methylsulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
PubChem CID44817154
Molecular FormulaC21H28N6O4S
Molecular Weight460.56 g/mol
Exact Mass460.19
IUPAC Name1-ethyl-3-[4-(7-methylsulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(S(C)(=O)=O)C3)cc1
InChIInChI=1S/C21H28N6O4S/c1-3-22-21(28)23-16-6-4-15(5-7-16)19-24-18-14-27(32(2,29)30)9-8-17(18)20(25-19)26-10-12-31-13-11-26/h4-7H,3,8-14H2,1-2H3,(H2,22,23,28)
InChIKeyFIPDNVBPIVBENA-UHFFFAOYSA-N
XLogP1.44
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(7-methylsulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-(7-methylsulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea (CID 44817154) is 1-ethyl-3-[4-(7-methylsulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-(7-methylsulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-(7-methylsulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(S(C)(=O)=O)C3)cc1.
What is the InChIKey of 1-ethyl-3-[4-(7-methylsulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea?
The InChIKey is FIPDNVBPIVBENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4S/c1-3-22-21(28)23-16-6-4-15(5-7-16)19-24-18-14-27(32(2,29)30)9-8-17(18)20(25-19)26-10-12-31-13-11-26/h4-7H,3,8-14H2,1-2H3,(H2,22,23,28).
What are the key properties of 1-ethyl-3-[4-(7-methylsulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea?
1-ethyl-3-[4-(7-methylsulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea has a molecular weight of 460.56 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(7-methylsulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 44817154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).