5-chloro-3-(4-fluoroanilino)-2-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one;ethane

C26H26ClFN6O — CID 144566856

IUPAC5-chloro-3-(4-fluoroanilino)-2-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one;ethane
SMILESCC.CCC(Nc1ccnc2[nH]ccc12)c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(F)cc1
InChIInChI=1S/C24H20ClFN6O.C2H6/c1-2-18(29-19-11-13-28-22-16(19)10-12-27-22)23-30-20-5-3-4-17(25)21(20)24(33)32(23)31-15-8-6-14(26)7-9-15;1-2/h3-13,18,31H,2H2,1H3,(H2,27,28,29);1-2H3
InChIKeyFPSNRKIKRSHFMH-UHFFFAOYSA-N
MW492.99 g/mol
LogP6.53
Rot. Bonds6

About 5-chloro-3-(4-fluoroanilino)-2-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one;ethane

5-chloro-3-(4-fluoroanilino)-2-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one;ethane (PubChem CID 144566856) has the molecular formula C26H26ClFN6O and a molecular weight of 492.99 g/mol. Its IUPAC name is 5-chloro-3-(4-fluoroanilino)-2-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one;ethane.

Molecular Properties

Compound Name5-chloro-3-(4-fluoroanilino)-2-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one;ethane
PubChem CID144566856
Molecular FormulaC26H26ClFN6O
Molecular Weight492.99 g/mol
Exact Mass492.18
IUPAC Name5-chloro-3-(4-fluoroanilino)-2-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one;ethane
SMILESCC.CCC(Nc1ccnc2[nH]ccc12)c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(F)cc1
InChIInChI=1S/C24H20ClFN6O.C2H6/c1-2-18(29-19-11-13-28-22-16(19)10-12-27-22)23-30-20-5-3-4-17(25)21(20)24(33)32(23)31-15-8-6-14(26)7-9-15;1-2/h3-13,18,31H,2H2,1H3,(H2,27,28,29);1-2H3
InChIKeyFPSNRKIKRSHFMH-UHFFFAOYSA-N
XLogP6.53
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.99
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(4-fluoroanilino)-2-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one;ethane?
The IUPAC name of 5-chloro-3-(4-fluoroanilino)-2-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one;ethane (CID 144566856) is 5-chloro-3-(4-fluoroanilino)-2-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one;ethane.
What is the SMILES notation for 5-chloro-3-(4-fluoroanilino)-2-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one;ethane?
The canonical SMILES for 5-chloro-3-(4-fluoroanilino)-2-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one;ethane is CC.CCC(Nc1ccnc2[nH]ccc12)c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(F)cc1.
What is the InChIKey of 5-chloro-3-(4-fluoroanilino)-2-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one;ethane?
The InChIKey is FPSNRKIKRSHFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O.C2H6/c1-2-18(29-19-11-13-28-22-16(19)10-12-27-22)23-30-20-5-3-4-17(25)21(20)24(33)32(23)31-15-8-6-14(26)7-9-15;1-2/h3-13,18,31H,2H2,1H3,(H2,27,28,29);1-2H3.
What are the key properties of 5-chloro-3-(4-fluoroanilino)-2-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one;ethane?
5-chloro-3-(4-fluoroanilino)-2-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one;ethane has a molecular weight of 492.99 g/mol, XLogP of 6.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(4-fluoroanilino)-2-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one;ethane is sourced from PubChem (CID 144566856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).