1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]amino]-6,8-dichloroquinazolin-7-yl]-4-methylpiperidin-4-ol

C22H23Cl3N6O — CID 169076056

IUPAC1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]amino]-6,8-dichloroquinazolin-7-yl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2c(Cl)cc3cnc(Nc4cnn(C56CC(C5)C6)c4Cl)nc3c2Cl)CC1
InChIInChI=1S/C22H23Cl3N6O/c1-21(32)2-4-30(5-3-21)18-14(23)6-13-10-26-20(29-17(13)16(18)24)28-15-11-27-31(19(15)25)22-7-12(8-22)9-22/h6,10-12,32H,2-5,7-9H2,1H3,(H,26,28,29)
InChIKeyCOJMLDMPCSXKGG-UHFFFAOYSA-N
MW493.83 g/mol
LogP5.39
Rot. Bonds4

About 1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]amino]-6,8-dichloroquinazolin-7-yl]-4-methylpiperidin-4-ol

1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]amino]-6,8-dichloroquinazolin-7-yl]-4-methylpiperidin-4-ol (PubChem CID 169076056) has the molecular formula C22H23Cl3N6O and a molecular weight of 493.83 g/mol. Its IUPAC name is 1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]amino]-6,8-dichloroquinazolin-7-yl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]amino]-6,8-dichloroquinazolin-7-yl]-4-methylpiperidin-4-ol
PubChem CID169076056
Molecular FormulaC22H23Cl3N6O
Molecular Weight493.83 g/mol
Exact Mass492.10
IUPAC Name1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]amino]-6,8-dichloroquinazolin-7-yl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2c(Cl)cc3cnc(Nc4cnn(C56CC(C5)C6)c4Cl)nc3c2Cl)CC1
InChIInChI=1S/C22H23Cl3N6O/c1-21(32)2-4-30(5-3-21)18-14(23)6-13-10-26-20(29-17(13)16(18)24)28-15-11-27-31(19(15)25)22-7-12(8-22)9-22/h6,10-12,32H,2-5,7-9H2,1H3,(H,26,28,29)
InChIKeyCOJMLDMPCSXKGG-UHFFFAOYSA-N
XLogP5.39
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.83
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]amino]-6,8-dichloroquinazolin-7-yl]-4-methylpiperidin-4-ol with MolForge

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Related Compounds

1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol
CID 156297280
1-[6-Chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]-3-methylpyrrolidin-3-ol
CID 162747744
N-[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]-6-chloro-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)quinazolin-2-amine
CID 162747792
1-[4-[6-Chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperazin-1-yl]-2-methylpropan-2-ol
CID 162748253
1-[6-chloro-2-[(5-methyl-4,5-dihydro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]-3,4-dimethylpiperidin-4-ol
CID 168278748
6-chloro-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperidin-1-yl]quinazolin-2-amine
CID 168291878
6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine
CID 166631644
US20230303540, Example Ex-1.27
CID 162747738
US20230303540, Example Ex-1.5
CID 162747779
US20230303540, Example Ex-6.2
CID 162747780
US20230303540, Example Ex-6.50
CID 162747905
US20230303540, Example Ex-13.6
CID 162747918

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]amino]-6,8-dichloroquinazolin-7-yl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]amino]-6,8-dichloroquinazolin-7-yl]-4-methylpiperidin-4-ol (CID 169076056) is 1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]amino]-6,8-dichloroquinazolin-7-yl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]amino]-6,8-dichloroquinazolin-7-yl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]amino]-6,8-dichloroquinazolin-7-yl]-4-methylpiperidin-4-ol is CC1(O)CCN(c2c(Cl)cc3cnc(Nc4cnn(C56CC(C5)C6)c4Cl)nc3c2Cl)CC1.
What is the InChIKey of 1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]amino]-6,8-dichloroquinazolin-7-yl]-4-methylpiperidin-4-ol?
The InChIKey is COJMLDMPCSXKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl3N6O/c1-21(32)2-4-30(5-3-21)18-14(23)6-13-10-26-20(29-17(13)16(18)24)28-15-11-27-31(19(15)25)22-7-12(8-22)9-22/h6,10-12,32H,2-5,7-9H2,1H3,(H,26,28,29).
What are the key properties of 1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]amino]-6,8-dichloroquinazolin-7-yl]-4-methylpiperidin-4-ol?
1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]amino]-6,8-dichloroquinazolin-7-yl]-4-methylpiperidin-4-ol has a molecular weight of 493.83 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]amino]-6,8-dichloroquinazolin-7-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 169076056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).