1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea

C29H29FN8O2 — CID 69294435

IUPAC1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea
SMILESCC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)C)nc3-c3ccc4ncncc4c3)c(F)c2)ccn1
InChIInChI=1S/C29H29FN8O2/c1-17(2)34-27-13-22(9-10-32-27)40-21-6-8-25(23(30)12-21)35-29(39)36-26-15-38(18(3)4)37-28(26)19-5-7-24-20(11-19)14-31-16-33-24/h5-18H,1-4H3,(H,32,34)(H2,35,36,39)
InChIKeyVDHHGHZTOOVREC-UHFFFAOYSA-N
MW540.60 g/mol
LogP6.86
Rot. Bonds8

About 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea

1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea (PubChem CID 69294435) has the molecular formula C29H29FN8O2 and a molecular weight of 540.60 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea
PubChem CID69294435
Molecular FormulaC29H29FN8O2
Molecular Weight540.60 g/mol
Exact Mass540.24
IUPAC Name1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea
SMILESCC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)C)nc3-c3ccc4ncncc4c3)c(F)c2)ccn1
InChIInChI=1S/C29H29FN8O2/c1-17(2)34-27-13-22(9-10-32-27)40-21-6-8-25(23(30)12-21)35-29(39)36-26-15-38(18(3)4)37-28(26)19-5-7-24-20(11-19)14-31-16-33-24/h5-18H,1-4H3,(H,32,34)(H2,35,36,39)
InChIKeyVDHHGHZTOOVREC-UHFFFAOYSA-N
XLogP6.86
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea (CID 69294435) is 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea is CC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)C)nc3-c3ccc4ncncc4c3)c(F)c2)ccn1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea?
The InChIKey is VDHHGHZTOOVREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8O2/c1-17(2)34-27-13-22(9-10-32-27)40-21-6-8-25(23(30)12-21)35-29(39)36-26-15-38(18(3)4)37-28(26)19-5-7-24-20(11-19)14-31-16-33-24/h5-18H,1-4H3,(H,32,34)(H2,35,36,39).
What are the key properties of 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea?
1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea has a molecular weight of 540.60 g/mol, XLogP of 6.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea is sourced from PubChem (CID 69294435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).