(3R)-3-methyl-4-[4-(2-methylthiophen-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;(3R)-3-methyl-4-[8-(1H-pyrazol-5-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]morpholine

C44H42N12O2S — CID 135313206

IUPAC(3R)-3-methyl-4-[4-(2-methylthiophen-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;(3R)-3-methyl-4-[8-(1H-pyrazol-5-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]morpholine
SMILESC[C@@H]1COCCN1c1cc(-c2ccnc3[nH]ccc23)c2ccnc(-c3ccn[nH]3)c2n1.Cc1sccc1-c1cc(N2CCOC[C@H]2C)nc2c(-c3ccn[nH]3)nccc12
InChIInChI=1S/C23H21N7O.C21H21N5OS/c1-14-13-31-11-10-30(14)20-12-18(15-2-7-25-23-17(15)4-8-26-23)16-3-6-24-22(21(16)28-20)19-5-9-27-29-19;1-13-12-27-9-8-26(13)19-11-17(15-5-10-28-14(15)2)16-3-6-22-21(20(16)24-19)18-4-7-23-25-18/h2-9,12,14H,10-11,13H2,1H3,(H,25,26)(H,27,29);3-7,10-11,13H,8-9,12H2,1-2H3,(H,23,25)/t14-;13-/m11/s1
InChIKeyBGTZEKAZZNQYBN-YHDDXKOVSA-N
MW802.97 g/mol
LogP8.07
Rot. Bonds6

About (3R)-3-methyl-4-[4-(2-methylthiophen-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;(3R)-3-methyl-4-[8-(1H-pyrazol-5-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]morpholine

(3R)-3-methyl-4-[4-(2-methylthiophen-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;(3R)-3-methyl-4-[8-(1H-pyrazol-5-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]morpholine (PubChem CID 135313206) has the molecular formula C44H42N12O2S and a molecular weight of 802.97 g/mol. Its IUPAC name is (3R)-3-methyl-4-[4-(2-methylthiophen-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;(3R)-3-methyl-4-[8-(1H-pyrazol-5-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]morpholine.

Molecular Properties

Compound Name(3R)-3-methyl-4-[4-(2-methylthiophen-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;(3R)-3-methyl-4-[8-(1H-pyrazol-5-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]morpholine
PubChem CID135313206
Molecular FormulaC44H42N12O2S
Molecular Weight802.97 g/mol
Exact Mass802.33
IUPAC Name(3R)-3-methyl-4-[4-(2-methylthiophen-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;(3R)-3-methyl-4-[8-(1H-pyrazol-5-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]morpholine
SMILESC[C@@H]1COCCN1c1cc(-c2ccnc3[nH]ccc23)c2ccnc(-c3ccn[nH]3)c2n1.Cc1sccc1-c1cc(N2CCOC[C@H]2C)nc2c(-c3ccn[nH]3)nccc12
InChIInChI=1S/C23H21N7O.C21H21N5OS/c1-14-13-31-11-10-30(14)20-12-18(15-2-7-25-23-17(15)4-8-26-23)16-3-6-24-22(21(16)28-20)19-5-9-27-29-19;1-13-12-27-9-8-26(13)19-11-17(15-5-10-28-14(15)2)16-3-6-22-21(20(16)24-19)18-4-7-23-25-18/h2-9,12,14H,10-11,13H2,1H3,(H,25,26)(H,27,29);3-7,10-11,13H,8-9,12H2,1-2H3,(H,23,25)/t14-;13-/m11/s1
InChIKeyBGTZEKAZZNQYBN-YHDDXKOVSA-N
XLogP8.07
TPSA162.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.97
LogP ≤ 58.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (3R)-3-methyl-4-[4-(2-methylthiophen-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;(3R)-3-methyl-4-[8-(1H-pyrazol-5-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[4-(2-methylthiophen-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;(3R)-3-methyl-4-[8-(1H-pyrazol-5-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]morpholine?
The IUPAC name of (3R)-3-methyl-4-[4-(2-methylthiophen-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;(3R)-3-methyl-4-[8-(1H-pyrazol-5-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]morpholine (CID 135313206) is (3R)-3-methyl-4-[4-(2-methylthiophen-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;(3R)-3-methyl-4-[8-(1H-pyrazol-5-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]morpholine.
What is the SMILES notation for (3R)-3-methyl-4-[4-(2-methylthiophen-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;(3R)-3-methyl-4-[8-(1H-pyrazol-5-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]morpholine?
The canonical SMILES for (3R)-3-methyl-4-[4-(2-methylthiophen-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;(3R)-3-methyl-4-[8-(1H-pyrazol-5-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]morpholine is C[C@@H]1COCCN1c1cc(-c2ccnc3[nH]ccc23)c2ccnc(-c3ccn[nH]3)c2n1.Cc1sccc1-c1cc(N2CCOC[C@H]2C)nc2c(-c3ccn[nH]3)nccc12.
What is the InChIKey of (3R)-3-methyl-4-[4-(2-methylthiophen-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;(3R)-3-methyl-4-[8-(1H-pyrazol-5-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]morpholine?
The InChIKey is BGTZEKAZZNQYBN-YHDDXKOVSA-N. The full InChI is InChI=1S/C23H21N7O.C21H21N5OS/c1-14-13-31-11-10-30(14)20-12-18(15-2-7-25-23-17(15)4-8-26-23)16-3-6-24-22(21(16)28-20)19-5-9-27-29-19;1-13-12-27-9-8-26(13)19-11-17(15-5-10-28-14(15)2)16-3-6-22-21(20(16)24-19)18-4-7-23-25-18/h2-9,12,14H,10-11,13H2,1H3,(H,25,26)(H,27,29);3-7,10-11,13H,8-9,12H2,1-2H3,(H,23,25)/t14-;13-/m11/s1.
What are the key properties of (3R)-3-methyl-4-[4-(2-methylthiophen-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;(3R)-3-methyl-4-[8-(1H-pyrazol-5-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]morpholine?
(3R)-3-methyl-4-[4-(2-methylthiophen-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;(3R)-3-methyl-4-[8-(1H-pyrazol-5-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]morpholine has a molecular weight of 802.97 g/mol, XLogP of 8.07, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[4-(2-methylthiophen-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;(3R)-3-methyl-4-[8-(1H-pyrazol-5-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]morpholine is sourced from PubChem (CID 135313206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).