(3R)-1-[8-fluoro-5-methyl-7-(5-methyl-1H-indazol-4-yl)-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

C22H23FN6O2S — CID 170554152

IUPAC(3R)-1-[8-fluoro-5-methyl-7-(5-methyl-1H-indazol-4-yl)-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
SMILESCc1ccc2[nH]ncc2c1-c1nc(C)c2c(N3CCC[C@@H](O)C3)nc(S(C)=O)nc2c1F
InChIInChI=1S/C22H23FN6O2S/c1-11-6-7-15-14(9-24-28-15)16(11)19-18(23)20-17(12(2)25-19)21(27-22(26-20)32(3)31)29-8-4-5-13(30)10-29/h6-7,9,13,30H,4-5,8,10H2,1-3H3,(H,24,28)/t13-,32?/m1/s1
InChIKeyNMHBQPLWROCBSZ-AOODYEMOSA-N
MW454.53 g/mol
LogP3.02
Rot. Bonds3

About (3R)-1-[8-fluoro-5-methyl-7-(5-methyl-1H-indazol-4-yl)-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

(3R)-1-[8-fluoro-5-methyl-7-(5-methyl-1H-indazol-4-yl)-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 170554152) has the molecular formula C22H23FN6O2S and a molecular weight of 454.53 g/mol. Its IUPAC name is (3R)-1-[8-fluoro-5-methyl-7-(5-methyl-1H-indazol-4-yl)-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[8-fluoro-5-methyl-7-(5-methyl-1H-indazol-4-yl)-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
PubChem CID170554152
Molecular FormulaC22H23FN6O2S
Molecular Weight454.53 g/mol
Exact Mass454.16
IUPAC Name(3R)-1-[8-fluoro-5-methyl-7-(5-methyl-1H-indazol-4-yl)-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
SMILESCc1ccc2[nH]ncc2c1-c1nc(C)c2c(N3CCC[C@@H](O)C3)nc(S(C)=O)nc2c1F
InChIInChI=1S/C22H23FN6O2S/c1-11-6-7-15-14(9-24-28-15)16(11)19-18(23)20-17(12(2)25-19)21(27-22(26-20)32(3)31)29-8-4-5-13(30)10-29/h6-7,9,13,30H,4-5,8,10H2,1-3H3,(H,24,28)/t13-,32?/m1/s1
InChIKeyNMHBQPLWROCBSZ-AOODYEMOSA-N
XLogP3.02
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[8-fluoro-5-methyl-7-(5-methyl-1H-indazol-4-yl)-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3R)-1-[8-fluoro-5-methyl-7-(5-methyl-1H-indazol-4-yl)-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (CID 170554152) is (3R)-1-[8-fluoro-5-methyl-7-(5-methyl-1H-indazol-4-yl)-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3R)-1-[8-fluoro-5-methyl-7-(5-methyl-1H-indazol-4-yl)-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3R)-1-[8-fluoro-5-methyl-7-(5-methyl-1H-indazol-4-yl)-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is Cc1ccc2[nH]ncc2c1-c1nc(C)c2c(N3CCC[C@@H](O)C3)nc(S(C)=O)nc2c1F.
What is the InChIKey of (3R)-1-[8-fluoro-5-methyl-7-(5-methyl-1H-indazol-4-yl)-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is NMHBQPLWROCBSZ-AOODYEMOSA-N. The full InChI is InChI=1S/C22H23FN6O2S/c1-11-6-7-15-14(9-24-28-15)16(11)19-18(23)20-17(12(2)25-19)21(27-22(26-20)32(3)31)29-8-4-5-13(30)10-29/h6-7,9,13,30H,4-5,8,10H2,1-3H3,(H,24,28)/t13-,32?/m1/s1.
What are the key properties of (3R)-1-[8-fluoro-5-methyl-7-(5-methyl-1H-indazol-4-yl)-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?
(3R)-1-[8-fluoro-5-methyl-7-(5-methyl-1H-indazol-4-yl)-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 454.53 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[8-fluoro-5-methyl-7-(5-methyl-1H-indazol-4-yl)-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 170554152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).