(3S)-3-methyl-4-[3-[2-[2-[(3R)-3-methylmorpholin-4-yl]-4-piperazin-1-yl-8-(1H-pyrazol-5-yl)-1H-1,7-naphthyridin-4-yl]propan-2-yloxy]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine

C39H48N12O3 — CID 118869493

IUPAC(3S)-3-methyl-4-[3-[2-[2-[(3R)-3-methylmorpholin-4-yl]-4-piperazin-1-yl-8-(1H-pyrazol-5-yl)-1H-1,7-naphthyridin-4-yl]propan-2-yloxy]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
SMILESC[C@@H]1COCCN1C1=CC(N2CCNCC2)(C(C)(C)Oc2cc3ccnc(-c4ccn[nH]4)c3nc2N2CCOC[C@@H]2C)c2ccnc(-c3ccn[nH]3)c2N1
InChIInChI=1S/C39H48N12O3/c1-25-23-52-19-17-50(25)32-22-39(49-15-13-40-14-16-49,28-6-10-42-36(34(28)45-32)30-8-12-44-48-30)38(3,4)54-31-21-27-5-9-41-35(29-7-11-43-47-29)33(27)46-37(31)51-18-20-53-24-26(51)2/h5-12,21-22,25-26,40,45H,13-20,23-24H2,1-4H3,(H,43,47)(H,44,48)/t25-,26+,39?/m1/s1
InChIKeyNTODINQBQHNIEH-MAQVLIBPSA-N
MW732.89 g/mol
LogP3.98
Rot. Bonds8

About (3S)-3-methyl-4-[3-[2-[2-[(3R)-3-methylmorpholin-4-yl]-4-piperazin-1-yl-8-(1H-pyrazol-5-yl)-1H-1,7-naphthyridin-4-yl]propan-2-yloxy]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine

(3S)-3-methyl-4-[3-[2-[2-[(3R)-3-methylmorpholin-4-yl]-4-piperazin-1-yl-8-(1H-pyrazol-5-yl)-1H-1,7-naphthyridin-4-yl]propan-2-yloxy]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine (PubChem CID 118869493) has the molecular formula C39H48N12O3 and a molecular weight of 732.89 g/mol. Its IUPAC name is (3S)-3-methyl-4-[3-[2-[2-[(3R)-3-methylmorpholin-4-yl]-4-piperazin-1-yl-8-(1H-pyrazol-5-yl)-1H-1,7-naphthyridin-4-yl]propan-2-yloxy]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine.

Molecular Properties

Compound Name(3S)-3-methyl-4-[3-[2-[2-[(3R)-3-methylmorpholin-4-yl]-4-piperazin-1-yl-8-(1H-pyrazol-5-yl)-1H-1,7-naphthyridin-4-yl]propan-2-yloxy]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
PubChem CID118869493
Molecular FormulaC39H48N12O3
Molecular Weight732.89 g/mol
Exact Mass732.40
IUPAC Name(3S)-3-methyl-4-[3-[2-[2-[(3R)-3-methylmorpholin-4-yl]-4-piperazin-1-yl-8-(1H-pyrazol-5-yl)-1H-1,7-naphthyridin-4-yl]propan-2-yloxy]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
SMILESC[C@@H]1COCCN1C1=CC(N2CCNCC2)(C(C)(C)Oc2cc3ccnc(-c4ccn[nH]4)c3nc2N2CCOC[C@@H]2C)c2ccnc(-c3ccn[nH]3)c2N1
InChIInChI=1S/C39H48N12O3/c1-25-23-52-19-17-50(25)32-22-39(49-15-13-40-14-16-49,28-6-10-42-36(34(28)45-32)30-8-12-44-48-30)38(3,4)54-31-21-27-5-9-41-35(29-7-11-43-47-29)33(27)46-37(31)51-18-20-53-24-26(51)2/h5-12,21-22,25-26,40,45H,13-20,23-24H2,1-4H3,(H,43,47)(H,44,48)/t25-,26+,39?/m1/s1
InChIKeyNTODINQBQHNIEH-MAQVLIBPSA-N
XLogP3.98
TPSA157.50 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.89
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (3S)-3-methyl-4-[3-[2-[2-[(3R)-3-methylmorpholin-4-yl]-4-piperazin-1-yl-8-(1H-pyrazol-5-yl)-1H-1,7-naphthyridin-4-yl]propan-2-yloxy]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[3-[2-[2-[(3R)-3-methylmorpholin-4-yl]-4-piperazin-1-yl-8-(1H-pyrazol-5-yl)-1H-1,7-naphthyridin-4-yl]propan-2-yloxy]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?
The IUPAC name of (3S)-3-methyl-4-[3-[2-[2-[(3R)-3-methylmorpholin-4-yl]-4-piperazin-1-yl-8-(1H-pyrazol-5-yl)-1H-1,7-naphthyridin-4-yl]propan-2-yloxy]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine (CID 118869493) is (3S)-3-methyl-4-[3-[2-[2-[(3R)-3-methylmorpholin-4-yl]-4-piperazin-1-yl-8-(1H-pyrazol-5-yl)-1H-1,7-naphthyridin-4-yl]propan-2-yloxy]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine.
What is the SMILES notation for (3S)-3-methyl-4-[3-[2-[2-[(3R)-3-methylmorpholin-4-yl]-4-piperazin-1-yl-8-(1H-pyrazol-5-yl)-1H-1,7-naphthyridin-4-yl]propan-2-yloxy]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?
The canonical SMILES for (3S)-3-methyl-4-[3-[2-[2-[(3R)-3-methylmorpholin-4-yl]-4-piperazin-1-yl-8-(1H-pyrazol-5-yl)-1H-1,7-naphthyridin-4-yl]propan-2-yloxy]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine is C[C@@H]1COCCN1C1=CC(N2CCNCC2)(C(C)(C)Oc2cc3ccnc(-c4ccn[nH]4)c3nc2N2CCOC[C@@H]2C)c2ccnc(-c3ccn[nH]3)c2N1.
What is the InChIKey of (3S)-3-methyl-4-[3-[2-[2-[(3R)-3-methylmorpholin-4-yl]-4-piperazin-1-yl-8-(1H-pyrazol-5-yl)-1H-1,7-naphthyridin-4-yl]propan-2-yloxy]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?
The InChIKey is NTODINQBQHNIEH-MAQVLIBPSA-N. The full InChI is InChI=1S/C39H48N12O3/c1-25-23-52-19-17-50(25)32-22-39(49-15-13-40-14-16-49,28-6-10-42-36(34(28)45-32)30-8-12-44-48-30)38(3,4)54-31-21-27-5-9-41-35(29-7-11-43-47-29)33(27)46-37(31)51-18-20-53-24-26(51)2/h5-12,21-22,25-26,40,45H,13-20,23-24H2,1-4H3,(H,43,47)(H,44,48)/t25-,26+,39?/m1/s1.
What are the key properties of (3S)-3-methyl-4-[3-[2-[2-[(3R)-3-methylmorpholin-4-yl]-4-piperazin-1-yl-8-(1H-pyrazol-5-yl)-1H-1,7-naphthyridin-4-yl]propan-2-yloxy]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?
(3S)-3-methyl-4-[3-[2-[2-[(3R)-3-methylmorpholin-4-yl]-4-piperazin-1-yl-8-(1H-pyrazol-5-yl)-1H-1,7-naphthyridin-4-yl]propan-2-yloxy]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine has a molecular weight of 732.89 g/mol, XLogP of 3.98, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[3-[2-[2-[(3R)-3-methylmorpholin-4-yl]-4-piperazin-1-yl-8-(1H-pyrazol-5-yl)-1H-1,7-naphthyridin-4-yl]propan-2-yloxy]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine is sourced from PubChem (CID 118869493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).