chlorobenzene;cyclopropanecarbaldehyde;4-[6-cyclopropyl-2-[[[6-(methylamino)pyrimidin-4-yl]amino]methyl]imidazo[1,2-a]pyridin-8-yl]-1-methylpiperidin-4-ol

C32H40ClN7O2 — CID 165131507

IUPACchlorobenzene;cyclopropanecarbaldehyde;4-[6-cyclopropyl-2-[[[6-(methylamino)pyrimidin-4-yl]amino]methyl]imidazo[1,2-a]pyridin-8-yl]-1-methylpiperidin-4-ol
SMILESCNc1cc(NCc2cn3cc(C4CC4)cc(C4(O)CCN(C)CC4)c3n2)ncn1.Clc1ccccc1.O=CC1CC1
InChIInChI=1S/C22H29N7O.C6H5Cl.C4H6O/c1-23-19-10-20(26-14-25-19)24-11-17-13-29-12-16(15-3-4-15)9-18(21(29)27-17)22(30)5-7-28(2)8-6-22;7-6-4-2-1-3-5-6;5-3-4-1-2-4/h9-10,12-15,30H,3-8,11H2,1-2H3,(H2,23,24,25,26);1-5H;3-4H,1-2H2
InChIKeyWYKCFCMESYEXKF-UHFFFAOYSA-N
MW590.17 g/mol
LogP5.50
Rot. Bonds7

About chlorobenzene;cyclopropanecarbaldehyde;4-[6-cyclopropyl-2-[[[6-(methylamino)pyrimidin-4-yl]amino]methyl]imidazo[1,2-a]pyridin-8-yl]-1-methylpiperidin-4-ol

chlorobenzene;cyclopropanecarbaldehyde;4-[6-cyclopropyl-2-[[[6-(methylamino)pyrimidin-4-yl]amino]methyl]imidazo[1,2-a]pyridin-8-yl]-1-methylpiperidin-4-ol (PubChem CID 165131507) has the molecular formula C32H40ClN7O2 and a molecular weight of 590.17 g/mol. Its IUPAC name is chlorobenzene;cyclopropanecarbaldehyde;4-[6-cyclopropyl-2-[[[6-(methylamino)pyrimidin-4-yl]amino]methyl]imidazo[1,2-a]pyridin-8-yl]-1-methylpiperidin-4-ol.

Molecular Properties

Compound Namechlorobenzene;cyclopropanecarbaldehyde;4-[6-cyclopropyl-2-[[[6-(methylamino)pyrimidin-4-yl]amino]methyl]imidazo[1,2-a]pyridin-8-yl]-1-methylpiperidin-4-ol
PubChem CID165131507
Molecular FormulaC32H40ClN7O2
Molecular Weight590.17 g/mol
Exact Mass589.29
IUPAC Namechlorobenzene;cyclopropanecarbaldehyde;4-[6-cyclopropyl-2-[[[6-(methylamino)pyrimidin-4-yl]amino]methyl]imidazo[1,2-a]pyridin-8-yl]-1-methylpiperidin-4-ol
SMILESCNc1cc(NCc2cn3cc(C4CC4)cc(C4(O)CCN(C)CC4)c3n2)ncn1.Clc1ccccc1.O=CC1CC1
InChIInChI=1S/C22H29N7O.C6H5Cl.C4H6O/c1-23-19-10-20(26-14-25-19)24-11-17-13-29-12-16(15-3-4-15)9-18(21(29)27-17)22(30)5-7-28(2)8-6-22;7-6-4-2-1-3-5-6;5-3-4-1-2-4/h9-10,12-15,30H,3-8,11H2,1-2H3,(H2,23,24,25,26);1-5H;3-4H,1-2H2
InChIKeyWYKCFCMESYEXKF-UHFFFAOYSA-N
XLogP5.50
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.17
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;cyclopropanecarbaldehyde;4-[6-cyclopropyl-2-[[[6-(methylamino)pyrimidin-4-yl]amino]methyl]imidazo[1,2-a]pyridin-8-yl]-1-methylpiperidin-4-ol?
The IUPAC name of chlorobenzene;cyclopropanecarbaldehyde;4-[6-cyclopropyl-2-[[[6-(methylamino)pyrimidin-4-yl]amino]methyl]imidazo[1,2-a]pyridin-8-yl]-1-methylpiperidin-4-ol (CID 165131507) is chlorobenzene;cyclopropanecarbaldehyde;4-[6-cyclopropyl-2-[[[6-(methylamino)pyrimidin-4-yl]amino]methyl]imidazo[1,2-a]pyridin-8-yl]-1-methylpiperidin-4-ol.
What is the SMILES notation for chlorobenzene;cyclopropanecarbaldehyde;4-[6-cyclopropyl-2-[[[6-(methylamino)pyrimidin-4-yl]amino]methyl]imidazo[1,2-a]pyridin-8-yl]-1-methylpiperidin-4-ol?
The canonical SMILES for chlorobenzene;cyclopropanecarbaldehyde;4-[6-cyclopropyl-2-[[[6-(methylamino)pyrimidin-4-yl]amino]methyl]imidazo[1,2-a]pyridin-8-yl]-1-methylpiperidin-4-ol is CNc1cc(NCc2cn3cc(C4CC4)cc(C4(O)CCN(C)CC4)c3n2)ncn1.Clc1ccccc1.O=CC1CC1.
What is the InChIKey of chlorobenzene;cyclopropanecarbaldehyde;4-[6-cyclopropyl-2-[[[6-(methylamino)pyrimidin-4-yl]amino]methyl]imidazo[1,2-a]pyridin-8-yl]-1-methylpiperidin-4-ol?
The InChIKey is WYKCFCMESYEXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O.C6H5Cl.C4H6O/c1-23-19-10-20(26-14-25-19)24-11-17-13-29-12-16(15-3-4-15)9-18(21(29)27-17)22(30)5-7-28(2)8-6-22;7-6-4-2-1-3-5-6;5-3-4-1-2-4/h9-10,12-15,30H,3-8,11H2,1-2H3,(H2,23,24,25,26);1-5H;3-4H,1-2H2.
What are the key properties of chlorobenzene;cyclopropanecarbaldehyde;4-[6-cyclopropyl-2-[[[6-(methylamino)pyrimidin-4-yl]amino]methyl]imidazo[1,2-a]pyridin-8-yl]-1-methylpiperidin-4-ol?
chlorobenzene;cyclopropanecarbaldehyde;4-[6-cyclopropyl-2-[[[6-(methylamino)pyrimidin-4-yl]amino]methyl]imidazo[1,2-a]pyridin-8-yl]-1-methylpiperidin-4-ol has a molecular weight of 590.17 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;cyclopropanecarbaldehyde;4-[6-cyclopropyl-2-[[[6-(methylamino)pyrimidin-4-yl]amino]methyl]imidazo[1,2-a]pyridin-8-yl]-1-methylpiperidin-4-ol is sourced from PubChem (CID 165131507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).