1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea

C21H26N6O3 — CID 118380948

IUPAC1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCOCC3)c2cn1)c1ccccc1
InChIInChI=1S/C21H26N6O3/c1-21(2,29)18(14-6-4-3-5-7-14)24-20(28)23-17-12-16-15(13-22-17)19(26-25-16)27-8-10-30-11-9-27/h3-7,12-13,18,29H,8-11H2,1-2H3,(H,25,26)(H2,22,23,24,28)/t18-/m0/s1
InChIKeyIBEQCWZBEGPZRD-SFHVURJKSA-N
MW410.48 g/mol
LogP2.43
Rot. Bonds5

About 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea

1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea (PubChem CID 118380948) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea.

Molecular Properties

Compound Name1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
PubChem CID118380948
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCOCC3)c2cn1)c1ccccc1
InChIInChI=1S/C21H26N6O3/c1-21(2,29)18(14-6-4-3-5-7-14)24-20(28)23-17-12-16-15(13-22-17)19(26-25-16)27-8-10-30-11-9-27/h3-7,12-13,18,29H,8-11H2,1-2H3,(H,25,26)(H2,22,23,24,28)/t18-/m0/s1
InChIKeyIBEQCWZBEGPZRD-SFHVURJKSA-N
XLogP2.43
TPSA115.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
The IUPAC name of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea (CID 118380948) is 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea.
What is the SMILES notation for 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
The canonical SMILES for 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea is CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCOCC3)c2cn1)c1ccccc1.
What is the InChIKey of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
The InChIKey is IBEQCWZBEGPZRD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-21(2,29)18(14-6-4-3-5-7-14)24-20(28)23-17-12-16-15(13-22-17)19(26-25-16)27-8-10-30-11-9-27/h3-7,12-13,18,29H,8-11H2,1-2H3,(H,25,26)(H2,22,23,24,28)/t18-/m0/s1.
What are the key properties of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea has a molecular weight of 410.48 g/mol, XLogP of 2.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea is sourced from PubChem (CID 118380948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).