1-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-4-methylpiperidin-4-ol

C21H23ClF2N6O — CID 162748060

IUPAC1-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-4-methylpiperidin-4-ol
SMILESCc1c(Nc2ncc3cc(Cl)c(N4CCC(C)(O)CC4)cc3n2)cnn1C1CC1(F)F
InChIInChI=1S/C21H23ClF2N6O/c1-12-16(11-26-30(12)18-9-21(18,23)24)28-19-25-10-13-7-14(22)17(8-15(13)27-19)29-5-3-20(2,31)4-6-29/h7-8,10-11,18,31H,3-6,9H2,1-2H3,(H,25,27,28)
InChIKeyUAZFQVSPYRTWOA-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.46
Rot. Bonds4

About 1-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-4-methylpiperidin-4-ol

1-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-4-methylpiperidin-4-ol (PubChem CID 162748060) has the molecular formula C21H23ClF2N6O and a molecular weight of 448.91 g/mol. Its IUPAC name is 1-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-4-methylpiperidin-4-ol
PubChem CID162748060
Molecular FormulaC21H23ClF2N6O
Molecular Weight448.91 g/mol
Exact Mass448.16
IUPAC Name1-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-4-methylpiperidin-4-ol
SMILESCc1c(Nc2ncc3cc(Cl)c(N4CCC(C)(O)CC4)cc3n2)cnn1C1CC1(F)F
InChIInChI=1S/C21H23ClF2N6O/c1-12-16(11-26-30(12)18-9-21(18,23)24)28-19-25-10-13-7-14(22)17(8-15(13)27-19)29-5-3-20(2,31)4-6-29/h7-8,10-11,18,31H,3-6,9H2,1-2H3,(H,25,27,28)
InChIKeyUAZFQVSPYRTWOA-UHFFFAOYSA-N
XLogP4.46
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-4-methylpiperidin-4-ol (CID 162748060) is 1-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-4-methylpiperidin-4-ol is Cc1c(Nc2ncc3cc(Cl)c(N4CCC(C)(O)CC4)cc3n2)cnn1C1CC1(F)F.
What is the InChIKey of 1-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-4-methylpiperidin-4-ol?
The InChIKey is UAZFQVSPYRTWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N6O/c1-12-16(11-26-30(12)18-9-21(18,23)24)28-19-25-10-13-7-14(22)17(8-15(13)27-19)29-5-3-20(2,31)4-6-29/h7-8,10-11,18,31H,3-6,9H2,1-2H3,(H,25,27,28).
What are the key properties of 1-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-4-methylpiperidin-4-ol?
1-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-4-methylpiperidin-4-ol has a molecular weight of 448.91 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 162748060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).