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

C22H28N6O2 — CID 118380813

IUPAC1-[3-[1-(oxan-4-yl)ethylamino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
SMILESCC(Nc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)ncc12)C1CCOCC1
InChIInChI=1S/C22H28N6O2/c1-14(17-8-10-30-11-9-17)24-21-18-13-23-20(12-19(18)27-28-21)26-22(29)25-15(2)16-6-4-3-5-7-16/h3-7,12-15,17H,8-11H2,1-2H3,(H2,24,27,28)(H2,23,25,26,29)/t14?,15-/m1/s1
InChIKeyWLSSUKXDZCTMRL-YSSOQSIOSA-N
MW408.51 g/mol
LogP4.07
Rot. Bonds6

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

1-[3-[1-(oxan-4-yl)ethylamino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 118380813) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[3-[1-(oxan-4-yl)ethylamino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[3-[1-(oxan-4-yl)ethylamino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
PubChem CID118380813
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name1-[3-[1-(oxan-4-yl)ethylamino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
SMILESCC(Nc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)ncc12)C1CCOCC1
InChIInChI=1S/C22H28N6O2/c1-14(17-8-10-30-11-9-17)24-21-18-13-23-20(12-19(18)27-28-21)26-22(29)25-15(2)16-6-4-3-5-7-16/h3-7,12-15,17H,8-11H2,1-2H3,(H2,24,27,28)(H2,23,25,26,29)/t14?,15-/m1/s1
InChIKeyWLSSUKXDZCTMRL-YSSOQSIOSA-N
XLogP4.07
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(oxan-4-yl)ethylamino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[3-[1-(oxan-4-yl)ethylamino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea (CID 118380813) is 1-[3-[1-(oxan-4-yl)ethylamino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[3-[1-(oxan-4-yl)ethylamino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[3-[1-(oxan-4-yl)ethylamino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea is CC(Nc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)ncc12)C1CCOCC1.
What is the InChIKey of 1-[3-[1-(oxan-4-yl)ethylamino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is WLSSUKXDZCTMRL-YSSOQSIOSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-14(17-8-10-30-11-9-17)24-21-18-13-23-20(12-19(18)27-28-21)26-22(29)25-15(2)16-6-4-3-5-7-16/h3-7,12-15,17H,8-11H2,1-2H3,(H2,24,27,28)(H2,23,25,26,29)/t14?,15-/m1/s1.
What are the key properties of 1-[3-[1-(oxan-4-yl)ethylamino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
1-[3-[1-(oxan-4-yl)ethylamino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 408.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(oxan-4-yl)ethylamino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 118380813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).