4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol

C24H28ClF2N7O2 — CID 162748003

IUPAC4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol
SMILESCc1c(Nc2ncc3cc(Cl)c(N4CCN(C5(C)COCC5O)CC4)cc3n2)cnn1C1CC1(F)F
InChIInChI=1S/C24H28ClF2N7O2/c1-14-18(11-29-34(14)20-9-24(20,26)27)31-22-28-10-15-7-16(25)19(8-17(15)30-22)32-3-5-33(6-4-32)23(2)13-36-12-21(23)35/h7-8,10-11,20-21,35H,3-6,9,12-13H2,1-2H3,(H,28,30,31)
InChIKeyNHNJHLRALCEXJD-UHFFFAOYSA-N
MW519.98 g/mol
LogP3.38
Rot. Bonds5

About 4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol

4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol (PubChem CID 162748003) has the molecular formula C24H28ClF2N7O2 and a molecular weight of 519.98 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol.

Molecular Properties

Compound Name4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol
PubChem CID162748003
Molecular FormulaC24H28ClF2N7O2
Molecular Weight519.98 g/mol
Exact Mass519.20
IUPAC Name4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol
SMILESCc1c(Nc2ncc3cc(Cl)c(N4CCN(C5(C)COCC5O)CC4)cc3n2)cnn1C1CC1(F)F
InChIInChI=1S/C24H28ClF2N7O2/c1-14-18(11-29-34(14)20-9-24(20,26)27)31-22-28-10-15-7-16(25)19(8-17(15)30-22)32-3-5-33(6-4-32)23(2)13-36-12-21(23)35/h7-8,10-11,20-21,35H,3-6,9,12-13H2,1-2H3,(H,28,30,31)
InChIKeyNHNJHLRALCEXJD-UHFFFAOYSA-N
XLogP3.38
TPSA91.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.98
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The IUPAC name of 4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol (CID 162748003) is 4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol.
What is the SMILES notation for 4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The canonical SMILES for 4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol is Cc1c(Nc2ncc3cc(Cl)c(N4CCN(C5(C)COCC5O)CC4)cc3n2)cnn1C1CC1(F)F.
What is the InChIKey of 4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The InChIKey is NHNJHLRALCEXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF2N7O2/c1-14-18(11-29-34(14)20-9-24(20,26)27)31-22-28-10-15-7-16(25)19(8-17(15)30-22)32-3-5-33(6-4-32)23(2)13-36-12-21(23)35/h7-8,10-11,20-21,35H,3-6,9,12-13H2,1-2H3,(H,28,30,31).
What are the key properties of 4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol has a molecular weight of 519.98 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol is sourced from PubChem (CID 162748003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).