1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C21H26N6O3 — CID 118380882

IUPAC1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCOC[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCO[C@@H](C)C3)c2cn1)c1ccccc1
InChIInChI=1S/C21H26N6O3/c1-14-12-27(8-9-30-14)20-16-11-22-19(10-17(16)25-26-20)24-21(28)23-18(13-29-2)15-6-4-3-5-7-15/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3,(H,25,26)(H2,22,23,24,28)/t14-,18+/m0/s1
InChIKeySQKQPUZGNCUPII-KBXCAEBGSA-N
MW410.48 g/mol
LogP2.69
Rot. Bonds6

About 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118380882) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID118380882
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCOC[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCO[C@@H](C)C3)c2cn1)c1ccccc1
InChIInChI=1S/C21H26N6O3/c1-14-12-27(8-9-30-14)20-16-11-22-19(10-17(16)25-26-20)24-21(28)23-18(13-29-2)15-6-4-3-5-7-15/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3,(H,25,26)(H2,22,23,24,28)/t14-,18+/m0/s1
InChIKeySQKQPUZGNCUPII-KBXCAEBGSA-N
XLogP2.69
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118380882) is 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is COC[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCO[C@@H](C)C3)c2cn1)c1ccccc1.
What is the InChIKey of 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is SQKQPUZGNCUPII-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-14-12-27(8-9-30-14)20-16-11-22-19(10-17(16)25-26-20)24-21(28)23-18(13-29-2)15-6-4-3-5-7-15/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3,(H,25,26)(H2,22,23,24,28)/t14-,18+/m0/s1.
What are the key properties of 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 410.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118380882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).