1-[3-(oxan-4-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea

C20H24N6O2 — CID 118380916

IUPAC1-[3-(oxan-4-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(NC3CCOCC3)c2cn1)c1ccccc1
InChIInChI=1S/C20H24N6O2/c1-13(14-5-3-2-4-6-14)22-20(27)24-18-11-17-16(12-21-18)19(26-25-17)23-15-7-9-28-10-8-15/h2-6,11-13,15H,7-10H2,1H3,(H2,23,25,26)(H2,21,22,24,27)/t13-/m1/s1
InChIKeyLRRNOABJKBQURE-CYBMUJFWSA-N
MW380.45 g/mol
LogP3.43
Rot. Bonds5

About 1-[3-(oxan-4-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea

1-[3-(oxan-4-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 118380916) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[3-(oxan-4-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[3-(oxan-4-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
PubChem CID118380916
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name1-[3-(oxan-4-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(NC3CCOCC3)c2cn1)c1ccccc1
InChIInChI=1S/C20H24N6O2/c1-13(14-5-3-2-4-6-14)22-20(27)24-18-11-17-16(12-21-18)19(26-25-17)23-15-7-9-28-10-8-15/h2-6,11-13,15H,7-10H2,1H3,(H2,23,25,26)(H2,21,22,24,27)/t13-/m1/s1
InChIKeyLRRNOABJKBQURE-CYBMUJFWSA-N
XLogP3.43
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxan-4-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[3-(oxan-4-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea (CID 118380916) is 1-[3-(oxan-4-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[3-(oxan-4-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[3-(oxan-4-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea is C[C@@H](NC(=O)Nc1cc2[nH]nc(NC3CCOCC3)c2cn1)c1ccccc1.
What is the InChIKey of 1-[3-(oxan-4-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is LRRNOABJKBQURE-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-13(14-5-3-2-4-6-14)22-20(27)24-18-11-17-16(12-21-18)19(26-25-17)23-15-7-9-28-10-8-15/h2-6,11-13,15H,7-10H2,1H3,(H2,23,25,26)(H2,21,22,24,27)/t13-/m1/s1.
What are the key properties of 1-[3-(oxan-4-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
1-[3-(oxan-4-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 380.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxan-4-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 118380916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).