6-methyl-7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-amine

C22H31N5O2S — CID 170267686

IUPAC6-methyl-7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-amine
SMILESC=C1C(C)=Cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N1C1CCCC12CC2
InChIInChI=1S/C22H31N5O2S/c1-15-13-17-14-23-21(24-18-6-11-26(12-7-18)30(3,28)29)25-20(17)27(16(15)2)19-5-4-8-22(19)9-10-22/h13-14,18-19H,2,4-12H2,1,3H3,(H,23,24,25)
InChIKeySEOMFZBOKLHRQH-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.38
Rot. Bonds4

About 6-methyl-7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-amine

6-methyl-7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-amine (PubChem CID 170267686) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 6-methyl-7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-methyl-7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-amine
PubChem CID170267686
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name6-methyl-7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-amine
SMILESC=C1C(C)=Cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N1C1CCCC12CC2
InChIInChI=1S/C22H31N5O2S/c1-15-13-17-14-23-21(24-18-6-11-26(12-7-18)30(3,28)29)25-20(17)27(16(15)2)19-5-4-8-22(19)9-10-22/h13-14,18-19H,2,4-12H2,1,3H3,(H,23,24,25)
InChIKeySEOMFZBOKLHRQH-UHFFFAOYSA-N
XLogP3.38
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-amine?
The IUPAC name of 6-methyl-7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-amine (CID 170267686) is 6-methyl-7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 6-methyl-7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 6-methyl-7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-amine is C=C1C(C)=Cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N1C1CCCC12CC2.
What is the InChIKey of 6-methyl-7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-amine?
The InChIKey is SEOMFZBOKLHRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-15-13-17-14-23-21(24-18-6-11-26(12-7-18)30(3,28)29)25-20(17)27(16(15)2)19-5-4-8-22(19)9-10-22/h13-14,18-19H,2,4-12H2,1,3H3,(H,23,24,25).
What are the key properties of 6-methyl-7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-amine?
6-methyl-7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-amine has a molecular weight of 429.59 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 170267686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).