[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone

C28H34F2N10O2 — CID 51347427

IUPAC[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)N2CCC(n3ncc4c(-n5c(C(F)F)nc6ccccc65)nc(N5CCOCC5)nc43)CC2)CC1
InChIInChI=1S/C28H34F2N10O2/c1-35-10-12-38(13-11-35)28(41)37-8-6-19(7-9-37)40-25-20(18-31-40)24(33-27(34-25)36-14-16-42-17-15-36)39-22-5-3-2-4-21(22)32-26(39)23(29)30/h2-5,18-19,23H,6-17H2,1H3
InChIKeyMOXKRJHJHXPIFS-UHFFFAOYSA-N
MW580.64 g/mol
LogP2.94
Rot. Bonds4

About [4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone

[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 51347427) has the molecular formula C28H34F2N10O2 and a molecular weight of 580.64 g/mol. Its IUPAC name is [4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID51347427
Molecular FormulaC28H34F2N10O2
Molecular Weight580.64 g/mol
Exact Mass580.28
IUPAC Name[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)N2CCC(n3ncc4c(-n5c(C(F)F)nc6ccccc65)nc(N5CCOCC5)nc43)CC2)CC1
InChIInChI=1S/C28H34F2N10O2/c1-35-10-12-38(13-11-35)28(41)37-8-6-19(7-9-37)40-25-20(18-31-40)24(33-27(34-25)36-14-16-42-17-15-36)39-22-5-3-2-4-21(22)32-26(39)23(29)30/h2-5,18-19,23H,6-17H2,1H3
InChIKeyMOXKRJHJHXPIFS-UHFFFAOYSA-N
XLogP2.94
TPSA100.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (CID 51347427) is [4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)N2CCC(n3ncc4c(-n5c(C(F)F)nc6ccccc65)nc(N5CCOCC5)nc43)CC2)CC1.
What is the InChIKey of [4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MOXKRJHJHXPIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N10O2/c1-35-10-12-38(13-11-35)28(41)37-8-6-19(7-9-37)40-25-20(18-31-40)24(33-27(34-25)36-14-16-42-17-15-36)39-22-5-3-2-4-21(22)32-26(39)23(29)30/h2-5,18-19,23H,6-17H2,1H3.
What are the key properties of [4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 580.64 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 51347427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).