(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine

C20H23N5O3S — CID 118869094

IUPAC(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
SMILESC[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c2ccnc(-c3ccn[nH]3)c2n1
InChIInChI=1S/C20H23N5O3S/c1-13-12-28-10-9-25(13)17-11-15(20(5-6-20)29(2,26)27)14-3-7-21-19(18(14)23-17)16-4-8-22-24-16/h3-4,7-8,11,13H,5-6,9-10,12H2,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyZMZQFTWCPANCJL-CYBMUJFWSA-N
MW413.50 g/mol
LogP2.28
Rot. Bonds4

About (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine

(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine (PubChem CID 118869094) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine.

Molecular Properties

Compound Name(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
PubChem CID118869094
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
SMILESC[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c2ccnc(-c3ccn[nH]3)c2n1
InChIInChI=1S/C20H23N5O3S/c1-13-12-28-10-9-25(13)17-11-15(20(5-6-20)29(2,26)27)14-3-7-21-19(18(14)23-17)16-4-8-22-24-16/h3-4,7-8,11,13H,5-6,9-10,12H2,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyZMZQFTWCPANCJL-CYBMUJFWSA-N
XLogP2.28
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Elimusertib
CID 118869362
Ceralasertib
CID 121596701
4-[6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]morpholine
CID 71253640
4-{4-[(3R)-3-Methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-pyrrolo[2,3-c]pyridine
CID 54761648
4-[3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]morpholine
CID 71253802
4-(4-(5-(Cyclopropylsulfonyl)-1H-indazol-3-yl)pyridin-2-yl)morpholine
CID 90401093
US10772893, Example 143
CID 118869117
4-[4-(Methylsulfonyl)phenyl]-2-(4-morpholinyl)-8-(1H-pyrazol-3-yl)-1,7-naphthyridine
CID 118869191
US10772893, Example 82
CID 118869234
(3R)-3-methyl-4-[4-(oxan-4-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
CID 118869550
CID 118869552
CID 118869552
US10772893, Example 126
CID 118890502

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?
The IUPAC name of (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine (CID 118869094) is (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine.
What is the SMILES notation for (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?
The canonical SMILES for (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine is C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c2ccnc(-c3ccn[nH]3)c2n1.
What is the InChIKey of (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?
The InChIKey is ZMZQFTWCPANCJL-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-13-12-28-10-9-25(13)17-11-15(20(5-6-20)29(2,26)27)14-3-7-21-19(18(14)23-17)16-4-8-22-24-16/h3-4,7-8,11,13H,5-6,9-10,12H2,1-2H3,(H,22,24)/t13-/m1/s1.
What are the key properties of (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?
(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine has a molecular weight of 413.50 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine is sourced from PubChem (CID 118869094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).