4-[[8-(3-chloro-4-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C28H32ClFN8O2 — CID 89482863

IUPAC4-[[8-(3-chloro-4-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2nc(Nc3ccc(F)c(Cl)c3)n(C(C)C)c2n1
InChIInChI=1S/C28H32ClFN8O2/c1-16(2)38-25-23(35-28(38)33-19-6-7-21(30)20(29)14-19)15-31-27(36-25)34-22-8-5-17(13-24(22)40-4)26(39)32-18-9-11-37(3)12-10-18/h5-8,13-16,18H,9-12H2,1-4H3,(H,32,39)(H,33,35)(H,31,34,36)
InChIKeyDTIPLZZFRCFNLH-UHFFFAOYSA-N
MW567.07 g/mol
LogP5.52
Rot. Bonds8

About 4-[[8-(3-chloro-4-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[8-(3-chloro-4-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 89482863) has the molecular formula C28H32ClFN8O2 and a molecular weight of 567.07 g/mol. Its IUPAC name is 4-[[8-(3-chloro-4-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[8-(3-chloro-4-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID89482863
Molecular FormulaC28H32ClFN8O2
Molecular Weight567.07 g/mol
Exact Mass566.23
IUPAC Name4-[[8-(3-chloro-4-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2nc(Nc3ccc(F)c(Cl)c3)n(C(C)C)c2n1
InChIInChI=1S/C28H32ClFN8O2/c1-16(2)38-25-23(35-28(38)33-19-6-7-21(30)20(29)14-19)15-31-27(36-25)34-22-8-5-17(13-24(22)40-4)26(39)32-18-9-11-37(3)12-10-18/h5-8,13-16,18H,9-12H2,1-4H3,(H,32,39)(H,33,35)(H,31,34,36)
InChIKeyDTIPLZZFRCFNLH-UHFFFAOYSA-N
XLogP5.52
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.07
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(3-chloro-4-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[8-(3-chloro-4-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 89482863) is 4-[[8-(3-chloro-4-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[8-(3-chloro-4-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[8-(3-chloro-4-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2nc(Nc3ccc(F)c(Cl)c3)n(C(C)C)c2n1.
What is the InChIKey of 4-[[8-(3-chloro-4-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is DTIPLZZFRCFNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN8O2/c1-16(2)38-25-23(35-28(38)33-19-6-7-21(30)20(29)14-19)15-31-27(36-25)34-22-8-5-17(13-24(22)40-4)26(39)32-18-9-11-37(3)12-10-18/h5-8,13-16,18H,9-12H2,1-4H3,(H,32,39)(H,33,35)(H,31,34,36).
What are the key properties of 4-[[8-(3-chloro-4-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[8-(3-chloro-4-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 567.07 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(3-chloro-4-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 89482863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).