N-[4-methyl-3-(5-methyl-2-pyridinyl)phenyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C21H23N5O2S — CID 57493297

IUPACN-[4-methyl-3-(5-methyl-2-pyridinyl)phenyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-c2cc(Nc3ncnc4c3CCN(S(C)(=O)=O)C4)ccc2C)nc1
InChIInChI=1S/C21H23N5O2S/c1-14-4-7-19(22-11-14)18-10-16(6-5-15(18)2)25-21-17-8-9-26(29(3,27)28)12-20(17)23-13-24-21/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,24,25)
InChIKeyZTUUWDIANBILED-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.22
Rot. Bonds4

About N-[4-methyl-3-(5-methyl-2-pyridinyl)phenyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

N-[4-methyl-3-(5-methyl-2-pyridinyl)phenyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 57493297) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-[4-methyl-3-(5-methyl-2-pyridinyl)phenyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-methyl-3-(5-methyl-2-pyridinyl)phenyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID57493297
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN-[4-methyl-3-(5-methyl-2-pyridinyl)phenyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-c2cc(Nc3ncnc4c3CCN(S(C)(=O)=O)C4)ccc2C)nc1
InChIInChI=1S/C21H23N5O2S/c1-14-4-7-19(22-11-14)18-10-16(6-5-15(18)2)25-21-17-8-9-26(29(3,27)28)12-20(17)23-13-24-21/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,24,25)
InChIKeyZTUUWDIANBILED-UHFFFAOYSA-N
XLogP3.22
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(5-methyl-2-pyridinyl)phenyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[4-methyl-3-(5-methyl-2-pyridinyl)phenyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 57493297) is N-[4-methyl-3-(5-methyl-2-pyridinyl)phenyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-methyl-3-(5-methyl-2-pyridinyl)phenyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-methyl-3-(5-methyl-2-pyridinyl)phenyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is Cc1ccc(-c2cc(Nc3ncnc4c3CCN(S(C)(=O)=O)C4)ccc2C)nc1.
What is the InChIKey of N-[4-methyl-3-(5-methyl-2-pyridinyl)phenyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is ZTUUWDIANBILED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-14-4-7-19(22-11-14)18-10-16(6-5-15(18)2)25-21-17-8-9-26(29(3,27)28)12-20(17)23-13-24-21/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,24,25).
What are the key properties of N-[4-methyl-3-(5-methyl-2-pyridinyl)phenyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
N-[4-methyl-3-(5-methyl-2-pyridinyl)phenyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 409.52 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(5-methyl-2-pyridinyl)phenyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 57493297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).