[1-[4-[(2R)-2-hydroxypropoxy]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea

C21H26N6O5 — CID 163377553

IUPAC[1-[4-[(2R)-2-hydroxypropoxy]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCO[C@]1(c2cc(OC[C@@H](C)O)cc(-n3nc(C)c4cnc(NC(N)=O)cc43)n2)CCOC1
InChIInChI=1S/C21H26N6O5/c1-12(28)10-32-14-6-17(21(30-3)4-5-31-11-21)24-19(7-14)27-16-8-18(25-20(22)29)23-9-15(16)13(2)26-27/h6-9,12,28H,4-5,10-11H2,1-3H3,(H3,22,23,25,29)/t12-,21-/m1/s1
InChIKeyXPACVNXZSVZYRQ-XUSGNXJCSA-N
MW442.48 g/mol
LogP1.64
Rot. Bonds7

About [1-[4-[(2R)-2-hydroxypropoxy]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea

[1-[4-[(2R)-2-hydroxypropoxy]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 163377553) has the molecular formula C21H26N6O5 and a molecular weight of 442.48 g/mol. Its IUPAC name is [1-[4-[(2R)-2-hydroxypropoxy]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name[1-[4-[(2R)-2-hydroxypropoxy]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID163377553
Molecular FormulaC21H26N6O5
Molecular Weight442.48 g/mol
Exact Mass442.20
IUPAC Name[1-[4-[(2R)-2-hydroxypropoxy]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCO[C@]1(c2cc(OC[C@@H](C)O)cc(-n3nc(C)c4cnc(NC(N)=O)cc43)n2)CCOC1
InChIInChI=1S/C21H26N6O5/c1-12(28)10-32-14-6-17(21(30-3)4-5-31-11-21)24-19(7-14)27-16-8-18(25-20(22)29)23-9-15(16)13(2)26-27/h6-9,12,28H,4-5,10-11H2,1-3H3,(H3,22,23,25,29)/t12-,21-/m1/s1
InChIKeyXPACVNXZSVZYRQ-XUSGNXJCSA-N
XLogP1.64
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(2R)-2-hydroxypropoxy]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of [1-[4-[(2R)-2-hydroxypropoxy]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea (CID 163377553) is [1-[4-[(2R)-2-hydroxypropoxy]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for [1-[4-[(2R)-2-hydroxypropoxy]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for [1-[4-[(2R)-2-hydroxypropoxy]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea is CO[C@]1(c2cc(OC[C@@H](C)O)cc(-n3nc(C)c4cnc(NC(N)=O)cc43)n2)CCOC1.
What is the InChIKey of [1-[4-[(2R)-2-hydroxypropoxy]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is XPACVNXZSVZYRQ-XUSGNXJCSA-N. The full InChI is InChI=1S/C21H26N6O5/c1-12(28)10-32-14-6-17(21(30-3)4-5-31-11-21)24-19(7-14)27-16-8-18(25-20(22)29)23-9-15(16)13(2)26-27/h6-9,12,28H,4-5,10-11H2,1-3H3,(H3,22,23,25,29)/t12-,21-/m1/s1.
What are the key properties of [1-[4-[(2R)-2-hydroxypropoxy]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea?
[1-[4-[(2R)-2-hydroxypropoxy]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 442.48 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(2R)-2-hydroxypropoxy]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 163377553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).