(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[3-(phenylmethoxymethyl)azetidin-1-yl]pyrimidin-2-yl]morpholine

C28H31N11O2 — CID 171637279

IUPAC(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[3-(phenylmethoxymethyl)azetidin-1-yl]pyrimidin-2-yl]morpholine
SMILESCn1cc(-c2cnc3c(nnn3C[C@@H]3CN(c4ncc(N5CC(COCc6ccccc6)C5)cn4)CCO3)n2)cn1
InChIInChI=1S/C28H31N11O2/c1-36-15-22(9-32-36)25-12-29-27-26(33-25)34-35-39(27)17-24-16-37(7-8-41-24)28-30-10-23(11-31-28)38-13-21(14-38)19-40-18-20-5-3-2-4-6-20/h2-6,9-12,15,21,24H,7-8,13-14,16-19H2,1H3/t24-/m0/s1
InChIKeyMDJISTQQONTWKA-DEOSSOPVSA-N
MW553.63 g/mol
LogP1.97
Rot. Bonds9

About (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[3-(phenylmethoxymethyl)azetidin-1-yl]pyrimidin-2-yl]morpholine

(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[3-(phenylmethoxymethyl)azetidin-1-yl]pyrimidin-2-yl]morpholine (PubChem CID 171637279) has the molecular formula C28H31N11O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[3-(phenylmethoxymethyl)azetidin-1-yl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[3-(phenylmethoxymethyl)azetidin-1-yl]pyrimidin-2-yl]morpholine
PubChem CID171637279
Molecular FormulaC28H31N11O2
Molecular Weight553.63 g/mol
Exact Mass553.27
IUPAC Name(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[3-(phenylmethoxymethyl)azetidin-1-yl]pyrimidin-2-yl]morpholine
SMILESCn1cc(-c2cnc3c(nnn3C[C@@H]3CN(c4ncc(N5CC(COCc6ccccc6)C5)cn4)CCO3)n2)cn1
InChIInChI=1S/C28H31N11O2/c1-36-15-22(9-32-36)25-12-29-27-26(33-25)34-35-39(27)17-24-16-37(7-8-41-24)28-30-10-23(11-31-28)38-13-21(14-38)19-40-18-20-5-3-2-4-6-20/h2-6,9-12,15,21,24H,7-8,13-14,16-19H2,1H3/t24-/m0/s1
InChIKeyMDJISTQQONTWKA-DEOSSOPVSA-N
XLogP1.97
TPSA125.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[3-(phenylmethoxymethyl)azetidin-1-yl]pyrimidin-2-yl]morpholine with MolForge

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Related Compounds

(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-yl]morpholine
CID 166142081
4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
CID 118364813
3-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
CID 118370661
(2S)-4-[5-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
CID 118370657
2-fluoro-5-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
CID 118370664
(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholine;hydrochloride
CID 118364744
3-[7-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 166142082
3-[8-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 171637054
3-[3-[[(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
CID 118364802
2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
CID 91667500
(4-methylpiperazin-1-yl)-[4-[2-[(3S)-3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone;hydrochloride
CID 118364766
2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;cyclopentylmethoxymethylbenzene
CID 145269176

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[3-(phenylmethoxymethyl)azetidin-1-yl]pyrimidin-2-yl]morpholine?
The IUPAC name of (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[3-(phenylmethoxymethyl)azetidin-1-yl]pyrimidin-2-yl]morpholine (CID 171637279) is (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[3-(phenylmethoxymethyl)azetidin-1-yl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[3-(phenylmethoxymethyl)azetidin-1-yl]pyrimidin-2-yl]morpholine?
The canonical SMILES for (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[3-(phenylmethoxymethyl)azetidin-1-yl]pyrimidin-2-yl]morpholine is Cn1cc(-c2cnc3c(nnn3C[C@@H]3CN(c4ncc(N5CC(COCc6ccccc6)C5)cn4)CCO3)n2)cn1.
What is the InChIKey of (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[3-(phenylmethoxymethyl)azetidin-1-yl]pyrimidin-2-yl]morpholine?
The InChIKey is MDJISTQQONTWKA-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31N11O2/c1-36-15-22(9-32-36)25-12-29-27-26(33-25)34-35-39(27)17-24-16-37(7-8-41-24)28-30-10-23(11-31-28)38-13-21(14-38)19-40-18-20-5-3-2-4-6-20/h2-6,9-12,15,21,24H,7-8,13-14,16-19H2,1H3/t24-/m0/s1.
What are the key properties of (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[3-(phenylmethoxymethyl)azetidin-1-yl]pyrimidin-2-yl]morpholine?
(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[3-(phenylmethoxymethyl)azetidin-1-yl]pyrimidin-2-yl]morpholine has a molecular weight of 553.63 g/mol, XLogP of 1.97, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[3-(phenylmethoxymethyl)azetidin-1-yl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 171637279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).