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

C21H26N6O2 — CID 118381015

IUPAC1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(NCC3CCOCC3)c2cn1)c1ccccc1
InChIInChI=1S/C21H26N6O2/c1-14(16-5-3-2-4-6-16)24-21(28)25-19-11-18-17(13-22-19)20(27-26-18)23-12-15-7-9-29-10-8-15/h2-6,11,13-15H,7-10,12H2,1H3,(H2,23,26,27)(H2,22,24,25,28)/t14-/m1/s1
InChIKeyLQFGUHAADVEEAK-CQSZACIVSA-N
MW394.48 g/mol
LogP3.68
Rot. Bonds6

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

1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 118381015) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
PubChem CID118381015
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(NCC3CCOCC3)c2cn1)c1ccccc1
InChIInChI=1S/C21H26N6O2/c1-14(16-5-3-2-4-6-16)24-21(28)25-19-11-18-17(13-22-19)20(27-26-18)23-12-15-7-9-29-10-8-15/h2-6,11,13-15H,7-10,12H2,1H3,(H2,23,26,27)(H2,22,24,25,28)/t14-/m1/s1
InChIKeyLQFGUHAADVEEAK-CQSZACIVSA-N
XLogP3.68
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.68
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-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea (CID 118381015) is 1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea is C[C@@H](NC(=O)Nc1cc2[nH]nc(NCC3CCOCC3)c2cn1)c1ccccc1.
What is the InChIKey of 1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is LQFGUHAADVEEAK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-14(16-5-3-2-4-6-16)24-21(28)25-19-11-18-17(13-22-19)20(27-26-18)23-12-15-7-9-29-10-8-15/h2-6,11,13-15H,7-10,12H2,1H3,(H2,23,26,27)(H2,22,24,25,28)/t14-/m1/s1.
What are the key properties of 1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 394.48 g/mol, XLogP of 3.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 118381015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).